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NCID-ZINC01661783

 MMsINC code: MMs02298732
Type: Neutral
Formula: C20H19N3O3
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\1/Nc2c(cccc2)/C/1=N\OCC(O)(C)C
InChI:   InChI=1/C20H19N3O3/c1-20(2,25)11-26-23-17-13-8-4-6-10-15(13)21-18(17)16-12-7-3-5-9-14(12)22-19(16)24/h3-10,21,25H,11H2,1-2H3,(H,22,24)/b18-16-,23-17+

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Potential Energy
Epot(MMFF94)=139.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -5.01431  SlogP: 2.9671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413929  Sterimol/B1: 3.29731  Sterimol/B2: 3.35886  Sterimol/B3: 3.57011
  Sterimol/B4: 10.5915  Sterimol/L: 13.9087 
 
 Surface and Volume Properties
  Accessible surface: 578.369  Positive charged surface: 352.914  Negative charged surface: 225.455  Volume: 330.5
  Hydrophobic surface: 399.629  Hydrophilic surface: 178.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.