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CHEMDIV-ZINC02063456

 MMsINC code: MMs00870224
Type: Neutral
Formula: C32H31N3O4
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(C(C)C)C(=O)Nc1ccc(cc1)-c
1ccccc1
InChI:   InChI=1/C32H31N3O4/c1-21(2)29(32(38)33-25-17-13-23(14-18-25)22-9-5-4-6-10-22)35-31(37)27-11-7-8-12-28(27)34-30(36)24-15-19-26(39-3)20-16-24/h4-21,29H,1-3H3,(H,33,38)(H,34,36)(H,35,37)/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.617 g/mol  logS: -8.70494  SlogP: 6.0076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528313  Sterimol/B1: 2.84381  Sterimol/B2: 6.44321  Sterimol/B3: 6.47348
  Sterimol/B4: 7.76745  Sterimol/L: 24.5131 
 
 Surface and Volume Properties
  Accessible surface: 862.63  Positive charged surface: 506.756  Negative charged surface: 344.508  Volume: 510.75
  Hydrophobic surface: 742.938  Hydrophilic surface: 119.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.