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IBS-ZINC05053930

 MMsINC code: MMs01919592
Type: Neutral
Formula: C22H21N5O2
SMILES:   O=C1N(N=C(c2c1cccc2)c1cc(CNC(=O)Cn2ccnc2)c(cc1)C)C
InChI:   InChI=1/C22H21N5O2/c1-15-7-8-16(11-17(15)12-24-20(28)13-27-10-9-23-14-27)21-18-5-3-4-6-19(18)22(29)26(2)25-21/h3-11,14H,12-13H2,1-2H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=109.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.443 g/mol  logS: -4.76598  SlogP: 2.87872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266874  Sterimol/B1: 2.50885  Sterimol/B2: 2.68381  Sterimol/B3: 3.52021
  Sterimol/B4: 9.25963  Sterimol/L: 20.0738 
 
 Surface and Volume Properties
  Accessible surface: 672.593  Positive charged surface: 459.2  Negative charged surface: 213.394  Volume: 372.5
  Hydrophobic surface: 540.422  Hydrophilic surface: 132.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.