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NCID-ZINC05496277

 MMsINC code: MMs02467693
Type: Neutral
Formula: C16H23N3O
SMILES:   O=C(N\N=C\1/CC(CCC/1C(C)C)C)c1cccnc1
InChI:   InChI=1/C16H23N3O/c1-11(2)14-7-6-12(3)9-15(14)18-19-16(20)13-5-4-8-17-10-13/h4-5,8,10-12,14H,6-7,9H2,1-3H3,(H,19,20)/b18-15-/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -3.38978  SlogP: 3.2596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823133  Sterimol/B1: 2.52946  Sterimol/B2: 3.11262  Sterimol/B3: 3.81572
  Sterimol/B4: 6.48998  Sterimol/L: 15.6668 
 
 Surface and Volume Properties
  Accessible surface: 516.772  Positive charged surface: 358.708  Negative charged surface: 158.065  Volume: 280.625
  Hydrophobic surface: 399.886  Hydrophilic surface: 116.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.