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ANALYTICONDISCOVERY-ZINC05396109

 MMsINC code: MMs00035621
Type: Neutral
Formula: C21H22N6O3
SMILES:   O1C2C(OCC2n2nnc(c2)-c2ncccc2)C(NC(=O)NCc2ccccc2)C1
InChI:   InChI=1/C21H22N6O3/c28-21(23-10-14-6-2-1-3-7-14)24-17-12-29-20-18(13-30-19(17)20)27-11-16(25-26-27)15-8-4-5-9-22-15/h1-9,11,17-20H,10,12-13H2,(H2,23,24,28)/t17-,18-,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=71.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.446 g/mol  logS: -2.70568  SlogP: 1.9087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0486107  Sterimol/B1: 2.93311  Sterimol/B2: 3.56079  Sterimol/B3: 4.08969
  Sterimol/B4: 8.18315  Sterimol/L: 20.1358 
 
 Surface and Volume Properties
  Accessible surface: 704.941  Positive charged surface: 452.771  Negative charged surface: 252.17  Volume: 376.875
  Hydrophobic surface: 540.29  Hydrophilic surface: 164.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.