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ENAMINE-ZINC03247922

 MMsINC code: MMs01328939
Type: Neutral
Formula: C29H26N2O4
SMILES:   O(C(=O)CNC(=O)c1ccc(cc1)-c1ccccc1)CC(=O)N(CC)c1c2c(ccc1)cccc
2
InChI:   InChI=1/C29H26N2O4/c1-2-31(26-14-8-12-23-11-6-7-13-25(23)26)27(32)20-35-28(33)19-30-29(34)24-17-15-22(16-18-24)21-9-4-3-5-10-21/h3-18H,2,19-20H2,1H3,(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.537 g/mol  logS: -8.46109  SlogP: 4.8329  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0340328  Sterimol/B1: 2.54859  Sterimol/B2: 4.78386  Sterimol/B3: 4.85234
  Sterimol/B4: 7.53625  Sterimol/L: 25.0377 
 
 Surface and Volume Properties
  Accessible surface: 787.089  Positive charged surface: 423.533  Negative charged surface: 345.908  Volume: 456
  Hydrophobic surface: 652.558  Hydrophilic surface: 134.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.