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CHEMDIV-ZINC04011777

MMsINC code: MMs00922780

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)=36.3858 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: 0.183786  Sterimol/B1: 2.07551  Sterimol/B2: 3.45343  Sterimol/B3: 3.93433
  Sterimol/B4: 7.04451  Sterimol/L: 13.35 
 
 Surface and Volume Properties
  Accessible surface: 463.542  Positive charged surface: 312.403  Negative charged surface: 151.139  Volume: 263.625
  Hydrophobic surface: 320.57  Hydrophilic surface: 142.972
 
 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


MMs00922781
CHEMDIV-ZINC04011777