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CHEMDIV-ZINC02470883

 MMsINC code: MMs00879200
Type: Neutral
Formula: C21H21N2+
SMILES:   [NH2+](Cc1cc2c(cc1)cccc2)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H20N2/c1-2-6-18-13-16(9-10-17(18)5-1)14-22-12-11-19-15-23-21-8-4-3-7-20(19)21/h1-10,13,15,22-23H,11-12,14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.413 g/mol  logS: -5.09814  SlogP: 3.89357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246109  Sterimol/B1: 2.39333  Sterimol/B2: 4.0162  Sterimol/B3: 4.10542
  Sterimol/B4: 5.45054  Sterimol/L: 18.9123 
 
 Surface and Volume Properties
  Accessible surface: 597.048  Positive charged surface: 367.266  Negative charged surface: 216.224  Volume: 321.5
  Hydrophobic surface: 521.092  Hydrophilic surface: 75.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00879201
CHEMDIV-ZINC02470883