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NCID-ZINC01661808

 MMsINC code: MMs02298737
Type: Neutral
Formula: C20H18N4O3
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\1/Nc2c(cccc2)/C/1=N\OCC(=O)N(C)C
InChI:   InChI=1/C20H18N4O3/c1-24(2)16(25)11-27-23-18-13-8-4-6-10-15(13)21-19(18)17-12-7-3-5-9-14(12)22-20(17)26/h3-10,21H,11H2,1-2H3,(H,22,26)/b19-17-,23-18+

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Potential Energy
Epot(MMFF94)=139.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.389 g/mol  logS: -4.62901  SlogP: 2.2844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133681  Sterimol/B1: 2.48841  Sterimol/B2: 2.61859  Sterimol/B3: 7.29303
  Sterimol/B4: 7.49472  Sterimol/L: 15.3745 
 
 Surface and Volume Properties
  Accessible surface: 601.365  Positive charged surface: 401.725  Negative charged surface: 199.64  Volume: 338.25
  Hydrophobic surface: 464.841  Hydrophilic surface: 136.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.