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CHEMDIV-ZINC04794388

 MMsINC code: MMs00957241
Type: Neutral
Formula: C31H32N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)N1CCN(CC1)c1cccc(C)c1C)c1c2c([nH]
c1)cccc2
InChI:   InChI=1/C31H32N4O2/c1-20-9-8-14-27(21(20)2)34-15-17-35(18-16-34)31(37)28-23-11-4-5-12-24(23)30(36)33(3)29(28)25-19-32-26-13-7-6-10-22(25)26/h4-14,19,28-29,32H,15-18H2,1-3H3/t28-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.623 g/mol  logS: -6.11281  SlogP: 5.13954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658219  Sterimol/B1: 3.15632  Sterimol/B2: 4.29104  Sterimol/B3: 7.39119
  Sterimol/B4: 7.87349  Sterimol/L: 17.5494 
 
 Surface and Volume Properties
  Accessible surface: 740.012  Positive charged surface: 468.273  Negative charged surface: 268.739  Volume: 482.875
  Hydrophobic surface: 663.742  Hydrophilic surface: 76.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.