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PUBCHEM-ZINC05331656

 MMsINC code: MMs03241833
Type: Neutral
Formula: C20H24N2
SMILES:   N1(CCCC1)C1CCN(c2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C20H24N2/c1-2-8-17(9-3-1)16-22-15-12-20(21-13-6-7-14-21)18-10-4-5-11-19(18)22/h1-5,8-11,20H,6-7,12-16H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.426 g/mol  logS: -3.85463  SlogP: 4.5957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124003  Sterimol/B1: 2.9902  Sterimol/B2: 3.39384  Sterimol/B3: 4.19181
  Sterimol/B4: 8.0279  Sterimol/L: 14.5915 
 
 Surface and Volume Properties
  Accessible surface: 541.008  Positive charged surface: 373.299  Negative charged surface: 167.709  Volume: 311.625
  Hydrophobic surface: 529.508  Hydrophilic surface: 11.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03241834
PUBCHEM-ZINC05331656