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PUBCHEM-ZINC06358207

 MMsINC code: MMs03684589
Type: Neutral
Formula: C17H23N3O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C(NC(=O)C)CC)C2)=CC=C1
InChI:   InChI=1/C17H23N3O3/c1-3-14(18-11(2)21)17(23)19-8-12-7-13(10-19)15-5-4-6-16(22)20(15)9-12/h4-6,12-14H,3,7-10H2,1-2H3,(H,18,21)/t12-,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=70.4164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -1.9909  SlogP: 0.6617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241314  Sterimol/B1: 2.45082  Sterimol/B2: 3.38955  Sterimol/B3: 4.99216
  Sterimol/B4: 7.83443  Sterimol/L: 12.4828 
 
 Surface and Volume Properties
  Accessible surface: 518.099  Positive charged surface: 358.11  Negative charged surface: 159.989  Volume: 304.375
  Hydrophobic surface: 412.966  Hydrophilic surface: 105.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.