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NANOSIN-ZINC04256937

 MMsINC code: MMs02205066
Type: Neutral
Formula: C31H28N2O3
SMILES:   O=C1N(CCCN(C(=O)c2cc(ccc2)C)c2ccc(cc2C)C)C(=O)c2c3c1cccc3ccc
2
InChI:   InChI=1/C31H28N2O3/c1-20-8-4-11-24(19-20)29(34)32(27-15-14-21(2)18-22(27)3)16-7-17-33-30(35)25-12-5-9-23-10-6-13-26(28(23)25)31(33)36/h4-6,8-15,18-19H,7,16-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.576 g/mol  logS: -8.78103  SlogP: 6.09816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133093  Sterimol/B1: 2.1188  Sterimol/B2: 2.954  Sterimol/B3: 5.9839
  Sterimol/B4: 10.7229  Sterimol/L: 17.5307 
 
 Surface and Volume Properties
  Accessible surface: 781.179  Positive charged surface: 451.208  Negative charged surface: 316.657  Volume: 472.5
  Hydrophobic surface: 697.902  Hydrophilic surface: 83.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.