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CHEMBRIDGE-ZINC02499130

 MMsINC code: MMs00711847
Type: Neutral
Formula: C20H27N2+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)C(CCc1ccccc1)C
InChI:   InChI=1/C20H26N2/c1-18(12-13-19-8-4-2-5-9-19)21-14-16-22(17-15-21)20-10-6-3-7-11-20/h2-11,18H,12-17H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.45 g/mol  logS: -3.69298  SlogP: 2.41277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083393  Sterimol/B1: 2.16185  Sterimol/B2: 2.33854  Sterimol/B3: 5.41694
  Sterimol/B4: 7.32214  Sterimol/L: 18.5225 
 
 Surface and Volume Properties
  Accessible surface: 597.01  Positive charged surface: 404.633  Negative charged surface: 192.377  Volume: 333.375
  Hydrophobic surface: 556.829  Hydrophilic surface: 40.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00711848
CHEMBRIDGE-ZINC02499130