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CHEMBRIDGE-ZINC04981056

 MMsINC code: MMs00818381
Type: Neutral
Formula: C23H31N2+
SMILES:   [NH+]1(CCC(CC1)Cc1ccccc1)C\C=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N2/c1-24(2)23-12-10-20(11-13-23)9-6-16-25-17-14-22(15-18-25)19-21-7-4-3-5-8-21/h3-13,22H,14-19H2,1-2H3/p+1/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.515 g/mol  logS: -4.4367  SlogP: 3.30337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568933  Sterimol/B1: 2.39818  Sterimol/B2: 3.93609  Sterimol/B3: 5.32188
  Sterimol/B4: 7.3685  Sterimol/L: 19.3213 
 
 Surface and Volume Properties
  Accessible surface: 678.797  Positive charged surface: 519.922  Negative charged surface: 158.875  Volume: 382.625
  Hydrophobic surface: 645.788  Hydrophilic surface: 33.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00818382
CHEMBRIDGE-ZINC04981056