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NCID-ZINC01686964

 MMsINC code: MMs02319732
Type: Neutral
Formula: C16H24N3+
SMILES:   [NH+](CCNc1c2ncccc2ccc1C)(CC)CC
InChI:   InChI=1/C16H23N3/c1-4-19(5-2)12-11-18-15-13(3)8-9-14-7-6-10-17-16(14)15/h6-10,18H,4-5,11-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.389 g/mol  logS: -2.45827  SlogP: 1.87982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208677  Sterimol/B1: 3.92116  Sterimol/B2: 4.43987  Sterimol/B3: 4.72271
  Sterimol/B4: 6.15326  Sterimol/L: 13.0736 
 
 Surface and Volume Properties
  Accessible surface: 493.751  Positive charged surface: 359.465  Negative charged surface: 130.269  Volume: 284.75
  Hydrophobic surface: 424.954  Hydrophilic surface: 68.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02319733
NCID-ZINC01686964