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ENAMINE-ZINC03304620

 MMsINC code: MMs01360382
Type: Neutral
Formula: C31H29N3O5
SMILES:   o1c(C)c(cc1C)C(=O)NNC(=O)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)Cc
1ccccc1
InChI:   InChI=1/C31H29N3O5/c1-19-16-26(20(2)39-19)29(35)33-34-30(36)28(17-21-10-4-3-5-11-21)32-31(37)38-18-27-24-14-8-6-12-22(24)23-13-7-9-15-25(23)27/h3-16,27-28H,17-18H2,1-2H3,(H,32,37)(H,33,35)(H,34,36)/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.589 g/mol  logS: -8.3724  SlogP: 4.80741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270001  Sterimol/B1: 2.96559  Sterimol/B2: 3.87321  Sterimol/B3: 4.62242
  Sterimol/B4: 10.3957  Sterimol/L: 22.6117 
 
 Surface and Volume Properties
  Accessible surface: 849.89  Positive charged surface: 476.119  Negative charged surface: 364.196  Volume: 499.75
  Hydrophobic surface: 726.584  Hydrophilic surface: 123.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.