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CHEMDIV-ZINC04766765

 MMsINC code: MMs00952006
Type: Neutral
Formula: C28H36N4O5
SMILES:   O(C)c1cc2c(NC(=O)N(CCCCCC(=O)N3CCN(CC3)c3cccc(C)c3C)C2=O)cc1
OC
InChI:   InChI=1/C28H36N4O5/c1-19-9-8-10-23(20(19)2)30-13-15-31(16-14-30)26(33)11-6-5-7-12-32-27(34)21-17-24(36-3)25(37-4)18-22(21)29-28(32)35/h8-10,17-18H,5-7,11-16H2,1-4H3,(H,29,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.619 g/mol  logS: -4.99146  SlogP: 4.21754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218051  Sterimol/B1: 3.261  Sterimol/B2: 4.74356  Sterimol/B3: 5.26934
  Sterimol/B4: 5.31766  Sterimol/L: 27.0288 
 
 Surface and Volume Properties
  Accessible surface: 860.191  Positive charged surface: 646.521  Negative charged surface: 213.671  Volume: 494
  Hydrophobic surface: 709.817  Hydrophilic surface: 150.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.