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CHEMBRIDGE-ZINC04990155

 MMsINC code: MMs00822464
Type: Neutral
Formula: C22H25N3
SMILES:   [nH]1cc(c2c1cccc2)CN1CCN(CC1)C\C=C\c1ccccc1
InChI:   InChI=1/C22H25N3/c1-2-7-19(8-3-1)9-6-12-24-13-15-25(16-14-24)18-20-17-23-22-11-5-4-10-21(20)22/h1-11,17,23H,12-16,18H2/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.463 g/mol  logS: -3.86668  SlogP: 4.2653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845059  Sterimol/B1: 3.47734  Sterimol/B2: 4.24033  Sterimol/B3: 4.30938
  Sterimol/B4: 7.90193  Sterimol/L: 16.0473 
 
 Surface and Volume Properties
  Accessible surface: 634.334  Positive charged surface: 413.075  Negative charged surface: 217.869  Volume: 349.625
  Hydrophobic surface: 559.12  Hydrophilic surface: 75.214
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00822465
CHEMBRIDGE-ZINC04990155