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PUBCHEM-ZINC06896603

 MMsINC code: MMs03894164
Type: Neutral
Formula: C23H25N3
SMILES:   n1ccccc1CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H25N3/c1-3-9-20(10-4-1)23(21-11-5-2-6-12-21)26-17-15-25(16-18-26)19-22-13-7-8-14-24-22/h1-14,23H,15-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.474 g/mol  logS: -3.73364  SlogP: 4.3507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10754  Sterimol/B1: 2.19269  Sterimol/B2: 3.64211  Sterimol/B3: 4.15499
  Sterimol/B4: 9.19526  Sterimol/L: 16.0168 
 
 Surface and Volume Properties
  Accessible surface: 625.189  Positive charged surface: 424.81  Negative charged surface: 200.378  Volume: 361.625
  Hydrophobic surface: 611.964  Hydrophilic surface: 13.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03894165
PUBCHEM-ZINC06896603