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NCID-ZINC05941774

 MMsINC code: MMs02512626
Type: Neutral
Formula: C31H29N3O
SMILES:   O=C(CCNc1ccc(cc1)-c1cc(nc2c1c1c(cc2)cccc1)-c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C31H29N3O/c1-21(35)18-19-32-25-13-8-23(9-14-25)28-20-30(24-10-15-26(16-11-24)34(2)3)33-29-17-12-22-6-4-5-7-27(22)31(28)29/h4-17,20,32H,18-19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.593 g/mol  logS: -8.61736  SlogP: 7.179  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0261361  Sterimol/B1: 2.22667  Sterimol/B2: 3.01332  Sterimol/B3: 4.88102
  Sterimol/B4: 11.8299  Sterimol/L: 21.8658 
 
 Surface and Volume Properties
  Accessible surface: 795.128  Positive charged surface: 511.455  Negative charged surface: 261.807  Volume: 467.875
  Hydrophobic surface: 718.598  Hydrophilic surface: 76.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.