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CHEMBRIDGE-ZINC02498870

 MMsINC code: MMs00711829
Type: Neutral
Formula: C20H23N2+
SMILES:   [NH2+](CCc1c2c([nH]c1)cccc2)C1CCc2c(C1)cccc2
InChI:   InChI=1/C20H22N2/c1-2-6-16-13-18(10-9-15(16)5-1)21-12-11-17-14-22-20-8-4-3-7-19(17)20/h1-8,14,18,21-22H,9-13H2/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.418 g/mol  logS: -3.66737  SlogP: 2.83121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508131  Sterimol/B1: 2.71364  Sterimol/B2: 3.46811  Sterimol/B3: 3.85722
  Sterimol/B4: 6.14951  Sterimol/L: 16.9589 
 
 Surface and Volume Properties
  Accessible surface: 575.15  Positive charged surface: 378.766  Negative charged surface: 191.954  Volume: 313.5
  Hydrophobic surface: 505.828  Hydrophilic surface: 69.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00711830
CHEMBRIDGE-ZINC02498870