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CHEMBRIDGE-ZINC04554969

 MMsINC code: MMs00771602
Type: Neutral
Formula: C19H23N3O3
SMILES:   OC1(c2c(N(CCCC)C1=O)cccc2)CC(=O)c1c(n[nH]c1C)C
InChI:   InChI=1/C19H23N3O3/c1-4-5-10-22-15-9-7-6-8-14(15)19(25,18(22)24)11-16(23)17-12(2)20-21-13(17)3/h6-9,25H,4-5,10-11H2,1-3H3,(H,20,21)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=73.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -3.48903  SlogP: 2.94534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11285  Sterimol/B1: 2.72439  Sterimol/B2: 3.05816  Sterimol/B3: 5.25796
  Sterimol/B4: 8.61079  Sterimol/L: 16.139 
 
 Surface and Volume Properties
  Accessible surface: 606.913  Positive charged surface: 380.629  Negative charged surface: 226.285  Volume: 333.375
  Hydrophobic surface: 457.749  Hydrophilic surface: 149.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.