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CHEMDIV-ZINC03046088

 MMsINC code: MMs00907742
Type: Neutral
Formula: C28H29N3O
SMILES:   O=C(NCCN(Cc1ccccc1)C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C28H29N3O/c1-20-13-14-23(17-21(20)2)27-18-25(24-11-7-8-12-26(24)30-27)28(32)29-15-16-31(3)19-22-9-5-4-6-10-22/h4-14,17-18H,15-16,19H2,1-3H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.56 g/mol  logS: -7.12836  SlogP: 5.64684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263068  Sterimol/B1: 2.22352  Sterimol/B2: 3.62794  Sterimol/B3: 4.32642
  Sterimol/B4: 12.5444  Sterimol/L: 21.2702 
 
 Surface and Volume Properties
  Accessible surface: 764.685  Positive charged surface: 469.39  Negative charged surface: 285.254  Volume: 438.875
  Hydrophobic surface: 706.32  Hydrophilic surface: 58.365
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00907743
CHEMDIV-ZINC03046088