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PUBCHEM-ZINC04186684

 MMsINC code: MMs03097247
Type: Neutral
Formula: C31H35N5O4
SMILES:   O(C)c1ccc(NC(=O)N2CCC3(N(CN(CC(=O)NC(C)c4ccccc4)C3=O)c3ccccc
3)CC2)cc1
InChI:   InChI=1/C31H35N5O4/c1-23(24-9-5-3-6-10-24)32-28(37)21-35-22-36(26-11-7-4-8-12-26)31(29(35)38)17-19-34(20-18-31)30(39)33-25-13-15-27(40-2)16-14-25/h3-16,23H,17-22H2,1-2H3,(H,32,37)(H,33,39)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.652 g/mol  logS: -5.83531  SlogP: 4.3409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748756  Sterimol/B1: 4.39056  Sterimol/B2: 4.7264  Sterimol/B3: 6.70409
  Sterimol/B4: 6.96295  Sterimol/L: 23.8773 
 
 Surface and Volume Properties
  Accessible surface: 869.142  Positive charged surface: 587.179  Negative charged surface: 281.963  Volume: 523
  Hydrophobic surface: 756.828  Hydrophilic surface: 112.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.