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CHEMBRIDGE-ZINC02086726

 MMsINC code: MMs00702063
Type: Neutral
Formula: C27H31N3
SMILES:   n1(c2c(cc(cc2)CN2CCN(CC2)Cc2ccc(cc2)C)c2c1cccc2)CC
InChI:   InChI=1/C27H31N3/c1-3-30-26-7-5-4-6-24(26)25-18-23(12-13-27(25)30)20-29-16-14-28(15-17-29)19-22-10-8-21(2)9-11-22/h4-13,18H,3,14-17,19-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.566 g/mol  logS: -5.90268  SlogP: 6.23982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966285  Sterimol/B1: 2.14797  Sterimol/B2: 5.91456  Sterimol/B3: 6.03072
  Sterimol/B4: 6.65462  Sterimol/L: 17.2724 
 
 Surface and Volume Properties
  Accessible surface: 723.847  Positive charged surface: 489.992  Negative charged surface: 224.541  Volume: 425.125
  Hydrophobic surface: 686.232  Hydrophilic surface: 37.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00702064
CHEMBRIDGE-ZINC02086726