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ENAMINE-ZINC03282512

 MMsINC code: MMs01348752
Type: Ionized
Formula: C12H18N3O2+
SMILES:   O=C(Nc1ccc(NC(=O)C)cc1)C[NH2+]CC
InChI:   InChI=1/C12H17N3O2/c1-3-13-8-12(17)15-11-6-4-10(5-7-11)14-9(2)16/h4-7,13H,3,8H2,1-2H3,(H,14,16)(H,15,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.295 g/mol  logS: -1.86618  SlogP: 0.1668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101104  Sterimol/B1: 2.43719  Sterimol/B2: 2.55251  Sterimol/B3: 2.95278
  Sterimol/B4: 4.73761  Sterimol/L: 18.6873 
 
 Surface and Volume Properties
  Accessible surface: 512.412  Positive charged surface: 346.479  Negative charged surface: 165.933  Volume: 242.25
  Hydrophobic surface: 352.278  Hydrophilic surface: 160.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01348751
ENAMINE-ZINC03282512