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CHEMBRIDGE-ZINC02116110

 MMsINC code: MMs00702651
Type: Neutral
Formula: C16H20N3+
SMILES:   [NH+]1(CCc2n(c3c(cc(cc3)C)c2C1)CCC#N)C
InChI:   InChI=1/C16H19N3/c1-12-4-5-15-13(10-12)14-11-18(2)9-6-16(14)19(15)8-3-7-17/h4-5,10H,3,6,8-9,11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.357 g/mol  logS: -2.48585  SlogP: 1.96697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676168  Sterimol/B1: 2.40557  Sterimol/B2: 2.81418  Sterimol/B3: 3.19765
  Sterimol/B4: 10.8802  Sterimol/L: 12.9537 
 
 Surface and Volume Properties
  Accessible surface: 508.813  Positive charged surface: 368.124  Negative charged surface: 135.383  Volume: 273.875
  Hydrophobic surface: 378.436  Hydrophilic surface: 130.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00702652
CHEMBRIDGE-ZINC02116110