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NCID-ZINC05840041

MMsINC code: MMs02505417

Type: Neutral
Formula: C31H44N4O5
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)N(CC)c1ccccc1)Cc1ccccc1)C(CC)
C)CC(C)C)C
InChI:   InChI=1/C31H44N4O5/c1-7-22(5)27(29(37)32-26(19-21(3)4)30(38)40-6)34-28(36)25(20-23-15-11-9-12-16-23)33-31(39)35(8-2)24-17-13-10-14-18-24/h9-18,21-22,25-27H,7-8,19-20H2,1-6H3,(H,32,37)(H,33,39)(H,34,36)/t22-,25+,26+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=162.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.716 g/mol  logS: -7.03748  SlogP: 4.06857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130387  Sterimol/B1: 2.60404  Sterimol/B2: 3.00296  Sterimol/B3: 7.5435
  Sterimol/B4: 9.01541  Sterimol/L: 21.3282 
 
 Surface and Volume Properties
  Accessible surface: 896.706  Positive charged surface: 607.614  Negative charged surface: 289.091  Volume: 558.875
  Hydrophobic surface: 737.083  Hydrophilic surface: 159.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.