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CHEMBRIDGE-ZINC01227872

 MMsINC code: MMs00691463
Type: Neutral
Formula: C22H21N2+
SMILES:   [NH+]1(CCc2c([nH]c3c2cccc3)C1)Cc1cc2c(cc1)cccc2
InChI:   InChI=1/C22H20N2/c1-2-6-18-13-16(9-10-17(18)5-1)14-24-12-11-20-19-7-3-4-8-21(19)23-22(20)15-24/h1-10,13,23H,11-12,14-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.424 g/mol  logS: -5.50441  SlogP: 3.99507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761718  Sterimol/B1: 3.4206  Sterimol/B2: 3.61271  Sterimol/B3: 4.40517
  Sterimol/B4: 6.63544  Sterimol/L: 17.4831 
 
 Surface and Volume Properties
  Accessible surface: 585.923  Positive charged surface: 366.863  Negative charged surface: 202.436  Volume: 327.5
  Hydrophobic surface: 537.887  Hydrophilic surface: 48.036
 
 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


MMs00691464
CHEMBRIDGE-ZINC01227872