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CHEMBRIDGE-ZINC01227231

 MMsINC code: MMs00691066
Type: Neutral
Formula: C23H30N2
SMILES:   N1(CCN(CC1)C\C=C\c1ccccc1)Cc1ccc(cc1)C(C)C
InChI:   InChI=1/C23H30N2/c1-20(2)23-12-10-22(11-13-23)19-25-17-15-24(16-18-25)14-6-9-21-7-4-3-5-8-21/h3-13,20H,14-19H2,1-2H3/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.507 g/mol  logS: -5.08114  SlogP: 4.9074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433781  Sterimol/B1: 3.05059  Sterimol/B2: 3.63091  Sterimol/B3: 4.29451
  Sterimol/B4: 7.56819  Sterimol/L: 19.6767 
 
 Surface and Volume Properties
  Accessible surface: 668.052  Positive charged surface: 464.763  Negative charged surface: 203.288  Volume: 373.125
  Hydrophobic surface: 603.319  Hydrophilic surface: 64.733
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00691067
CHEMBRIDGE-ZINC01227231