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PUBCHEM-ZINC02893771

 MMsINC code: MMs02955484
Type: Neutral
Formula: C27H31N3
SMILES:   n1(c2c(cc(cc2)CN2CCN(CC2)c2cc(ccc2C)C)c2c1cccc2)CC
InChI:   InChI=1/C27H31N3/c1-4-30-25-8-6-5-7-23(25)24-18-22(11-12-26(24)30)19-28-13-15-29(16-14-28)27-17-20(2)9-10-21(27)3/h5-12,17-18H,4,13-16,19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.566 g/mol  logS: -6.11911  SlogP: 6.28624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139395  Sterimol/B1: 2.35786  Sterimol/B2: 3.684  Sterimol/B3: 5.99718
  Sterimol/B4: 8.11452  Sterimol/L: 17.4945 
 
 Surface and Volume Properties
  Accessible surface: 722.469  Positive charged surface: 477.742  Negative charged surface: 233.824  Volume: 424.875
  Hydrophobic surface: 682.501  Hydrophilic surface: 39.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02955485
PUBCHEM-ZINC02893771