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CHEMBLOCK-ZINC00082964

 MMsINC code: MMs00494980
Type: Neutral
Formula: C19H17N3O3
SMILES:   Oc1cc(N2CC=3N(C)C(=O)NC(C=3C2=O)c2ccccc2)ccc1
InChI:   InChI=1/C19H17N3O3/c1-21-15-11-22(13-8-5-9-14(23)10-13)18(24)16(15)17(20-19(21)25)12-6-3-2-4-7-12/h2-10,17,23H,11H2,1H3,(H,20,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=52.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.363 g/mol  logS: -3.67337  SlogP: 2.4847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961336  Sterimol/B1: 2.13882  Sterimol/B2: 3.87235  Sterimol/B3: 4.01286
  Sterimol/B4: 9.8995  Sterimol/L: 13.4853 
 
 Surface and Volume Properties
  Accessible surface: 559.266  Positive charged surface: 350.388  Negative charged surface: 208.878  Volume: 309.875
  Hydrophobic surface: 421.245  Hydrophilic surface: 138.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.