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ENAMINE-ZINC06536292

 MMsINC code: MMs01668034
Type: Neutral
Formula: C16H17N3O2
SMILES:   OC1NC(=O)C2N(CCC2)c2nc3c(cc(cc3)C)cc12
InChI:   InChI=1/C16H17N3O2/c1-9-4-5-12-10(7-9)8-11-14(17-12)19-6-2-3-13(19)16(21)18-15(11)20/h4-5,7-8,13,15,20H,2-3,6H2,1H3,(H,18,21)/t13-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.331 g/mol  logS: -3.21155  SlogP: 1.72822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463306  Sterimol/B1: 3.10787  Sterimol/B2: 3.44458  Sterimol/B3: 4.57399
  Sterimol/B4: 4.59732  Sterimol/L: 14.385 
 
 Surface and Volume Properties
  Accessible surface: 491.472  Positive charged surface: 326.389  Negative charged surface: 159.773  Volume: 266
  Hydrophobic surface: 360.56  Hydrophilic surface: 130.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.