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PUBCHEM-ZINC00316321

 MMsINC code: MMs02652836
Type: Ionized
Formula: C14H17N2O2-
SMILES:   O=C([O-])C(Cn1c2c(nc1C(C)C)cccc2)C
InChI:   InChI=1/C14H18N2O2/c1-9(2)13-15-11-6-4-5-7-12(11)16(13)8-10(3)14(17)18/h4-7,9-10H,8H2,1-3H3,(H,17,18)/p-1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.302 g/mol  logS: -2.4344  SlogP: 1.8121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182736  Sterimol/B1: 2.29572  Sterimol/B2: 3.07697  Sterimol/B3: 4.94472
  Sterimol/B4: 7.78813  Sterimol/L: 11.5145 
 
 Surface and Volume Properties
  Accessible surface: 467.398  Positive charged surface: 271.56  Negative charged surface: 195.838  Volume: 247
  Hydrophobic surface: 318.04  Hydrophilic surface: 149.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs02652835
PUBCHEM-ZINC00316321