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ENAMINE-ZINC02649503

 MMsINC code: MMs01274376
Type: Ionized
Formula: C13H18N3O+
SMILES:   o1c(nnc1C[NH2+]C(CC)C)-c1ccccc1
InChI:   InChI=1/C13H17N3O/c1-3-10(2)14-9-12-15-16-13(17-12)11-7-5-4-6-8-11/h4-8,10,14H,3,9H2,1-2H3/p+1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -3.75603  SlogP: 1.8649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267294  Sterimol/B1: 2.1145  Sterimol/B2: 2.55726  Sterimol/B3: 3.79874
  Sterimol/B4: 5.79724  Sterimol/L: 16.1931 
 
 Surface and Volume Properties
  Accessible surface: 499.677  Positive charged surface: 321.721  Negative charged surface: 177.956  Volume: 245
  Hydrophobic surface: 375.372  Hydrophilic surface: 124.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01274375
ENAMINE-ZINC02649503