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NCID-ZINC01649751

 MMsINC code: MMs02289665
Type: Neutral
Formula: C16H19N3O3
SMILES:   Oc1ccc(cc1)\C=C\1/N=C(NC/1=O)N1CC(CCC1)CO
InChI:   InChI=1/C16H19N3O3/c20-10-12-2-1-7-19(9-12)16-17-14(15(22)18-16)8-11-3-5-13(21)6-4-11/h3-6,8,12,20-21H,1-2,7,9-10H2,(H,17,18,22)/b14-8-/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=42.8717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -2.53275  SlogP: 0.9232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367296  Sterimol/B1: 2.8817  Sterimol/B2: 3.14418  Sterimol/B3: 5.05143
  Sterimol/B4: 6.72288  Sterimol/L: 14.5202 
 
 Surface and Volume Properties
  Accessible surface: 535.879  Positive charged surface: 365.569  Negative charged surface: 170.31  Volume: 285.75
  Hydrophobic surface: 339.314  Hydrophilic surface: 196.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.