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ASINEX-ZINC00191191

 MMsINC code: MMs00088802
Type: Neutral
Formula: C15H20N3+
SMILES:   [NH+]1(CCN(CC1)c1nc2c(cccc2)c(c1)C)C
InChI:   InChI=1/C15H19N3/c1-12-11-15(18-9-7-17(2)8-10-18)16-14-6-4-3-5-13(12)14/h3-6,11H,7-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.346 g/mol  logS: -2.70835  SlogP: 0.87792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591985  Sterimol/B1: 2.38206  Sterimol/B2: 3.27461  Sterimol/B3: 3.79293
  Sterimol/B4: 7.64779  Sterimol/L: 14.4913 
 
 Surface and Volume Properties
  Accessible surface: 493.46  Positive charged surface: 376.935  Negative charged surface: 110.576  Volume: 260.25
  Hydrophobic surface: 417.488  Hydrophilic surface: 75.972
 
 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


MMs00088803
ASINEX-ZINC00191191