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ASINEX-ZINC04384292

 MMsINC code: MMs00328925
Type: Ionized
Formula: C13H17N2O+
SMILES:   O=Cc1c2c(n(c1)CC[NH+](C)C)cccc2
InChI:   InChI=1/C13H16N2O/c1-14(2)7-8-15-9-11(10-16)12-5-3-4-6-13(12)15/h3-6,9-10H,7-8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.292 g/mol  logS: -1.4484  SlogP: 0.8647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0768407  Sterimol/B1: 2.44269  Sterimol/B2: 4.14018  Sterimol/B3: 4.21076
  Sterimol/B4: 6.56985  Sterimol/L: 12.8331 
 
 Surface and Volume Properties
  Accessible surface: 456.764  Positive charged surface: 325.094  Negative charged surface: 125.718  Volume: 232.375
  Hydrophobic surface: 322.132  Hydrophilic surface: 134.632
 
 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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Parent related molecule:


MMs00328924
ASINEX-ZINC04384292