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IBS-ZINC00142616

 MMsINC code: MMs01730812
Type: Neutral
Formula: C15H21N2+
SMILES:   [NH+]1(CCCCC1C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H20N2/c1-12-6-4-5-9-17(12)11-13-10-16-15-8-3-2-7-14(13)15/h2-3,7-8,10,12,16H,4-6,9,11H2,1H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.347 g/mol  logS: -2.6032  SlogP: 2.3916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14903  Sterimol/B1: 2.1146  Sterimol/B2: 2.58772  Sterimol/B3: 4.61714
  Sterimol/B4: 6.16932  Sterimol/L: 13.6066 
 
 Surface and Volume Properties
  Accessible surface: 468.973  Positive charged surface: 330.984  Negative charged surface: 134.906  Volume: 252.625
  Hydrophobic surface: 396.126  Hydrophilic surface: 72.847
 
 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


MMs01730813
IBS-ZINC00142616