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NCID-ZINC01627165

 MMsINC code: MMs02273433
Type: Neutral
Formula: C15H21N2+
SMILES:   [NH+]1(CCc2c([nH]c3c2cccc3)C1C)CCC
InChI:   InChI=1/C15H20N2/c1-3-9-17-10-8-13-12-6-4-5-7-14(12)16-15(13)11(17)2/h4-7,11,16H,3,8-10H2,1-2H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.347 g/mol  logS: -2.71482  SlogP: 2.17537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620906  Sterimol/B1: 2.48984  Sterimol/B2: 4.13005  Sterimol/B3: 4.17763
  Sterimol/B4: 4.56734  Sterimol/L: 14.8945 
 
 Surface and Volume Properties
  Accessible surface: 476.407  Positive charged surface: 336.517  Negative charged surface: 134.079  Volume: 251.375
  Hydrophobic surface: 398.918  Hydrophilic surface: 77.489
 
 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


MMs02273434
NCID-ZINC01627165