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CHEMDIV-ZINC04011779

 MMsINC code: MMs00922784
Type: Neutral
Formula: C15H19N3O2
SMILES:   O=C1NC(=O)NC12CCN(C)C(C2C)c1ccccc1
InChI:   InChI=1/C15H19N3O2/c1-10-12(11-6-4-3-5-7-11)18(2)9-8-15(10)13(19)16-14(20)17-15/h3-7,10,12H,8-9H2,1-2H3,(H2,16,17,19,20)/t10-,12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -2.56042  SlogP: 1.373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243941  Sterimol/B1: 2.05155  Sterimol/B2: 2.7399  Sterimol/B3: 5.78509
  Sterimol/B4: 5.78911  Sterimol/L: 12.7723 
 
 Surface and Volume Properties
  Accessible surface: 463.957  Positive charged surface: 307.26  Negative charged surface: 156.696  Volume: 262.125
  Hydrophobic surface: 314.928  Hydrophilic surface: 149.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00922785
CHEMDIV-ZINC04011779