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CHEMDIV-ZINC04928985

 MMsINC code: MMs00969190
Type: Neutral
Formula: C20H17N3O3
SMILES:   O=C1NC(c2c1[nH]nc2-c1ccc(cc1)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C20H17N3O3/c1-11-3-5-13(6-4-11)17-15-16(21-19(24)18(15)23-22-17)12-7-9-14(10-8-12)20(25)26-2/h3-10,16H,1-2H3,(H,21,24)(H,22,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=90.7212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.374 g/mol  logS: -5.2611  SlogP: 3.10002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159052  Sterimol/B1: 2.06492  Sterimol/B2: 3.46558  Sterimol/B3: 4.23683
  Sterimol/B4: 11.4232  Sterimol/L: 14.2056 
 
 Surface and Volume Properties
  Accessible surface: 587.539  Positive charged surface: 366.209  Negative charged surface: 221.33  Volume: 325
  Hydrophobic surface: 402.116  Hydrophilic surface: 185.423
 
 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.