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CHEMDIV-ZINC06738662

 MMsINC code: MMs01006966
Type: Neutral
Formula: C20H22N4O4
SMILES:   o1cccc1CNC(=O)C1CCCN(C1)c1onc(n1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H22N4O4/c1-26-16-8-6-14(7-9-16)18-22-20(28-23-18)24-10-2-4-15(13-24)19(25)21-12-17-5-3-11-27-17/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,21,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=106.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.42 g/mol  logS: -5.93234  SlogP: 3.1374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280545  Sterimol/B1: 3.07969  Sterimol/B2: 3.54526  Sterimol/B3: 5.67545
  Sterimol/B4: 6.99601  Sterimol/L: 20.2158 
 
 Surface and Volume Properties
  Accessible surface: 686.561  Positive charged surface: 440.004  Negative charged surface: 246.557  Volume: 357.25
  Hydrophobic surface: 556.24  Hydrophilic surface: 130.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.