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ASINEX-ZINC00000641

 MMsINC code: MMs00059218
Type: Neutral
Formula: C15H19N2+
SMILES:   [NH2+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C
InChI:   InChI=1/C15H18N2/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13/h5-6,9,13,16H,2-4,7-8H2,1H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.331 g/mol  logS: -2.64799  SlogP: 2.26599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481923  Sterimol/B1: 2.83185  Sterimol/B2: 2.92809  Sterimol/B3: 4.54366
  Sterimol/B4: 5.18349  Sterimol/L: 12.6427 
 
 Surface and Volume Properties
  Accessible surface: 448.141  Positive charged surface: 343.446  Negative charged surface: 99.778  Volume: 239.75
  Hydrophobic surface: 401.95  Hydrophilic surface: 46.191
 
 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


MMs00059219
ASINEX-ZINC00000641