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COMGENEX-ZINC06677681

 MMsINC code: MMs01180181
Type: Neutral
Formula: C22H21N5O2
SMILES:   o1nc(C)c(C(=O)N(Cc2cccnc2)Cc2nc([nH]c2)-c2ccccc2)c1C
InChI:   InChI=1/C22H21N5O2/c1-15-20(16(2)29-26-15)22(28)27(13-17-7-6-10-23-11-17)14-19-12-24-21(25-19)18-8-4-3-5-9-18/h3-12H,13-14H2,1-2H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=93.8404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.443 g/mol  logS: -4.41861  SlogP: 4.45194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166276  Sterimol/B1: 2.73872  Sterimol/B2: 3.76558  Sterimol/B3: 5.66126
  Sterimol/B4: 6.02491  Sterimol/L: 16.1305 
 
 Surface and Volume Properties
  Accessible surface: 583.977  Positive charged surface: 349.475  Negative charged surface: 234.502  Volume: 372.375
  Hydrophobic surface: 475.661  Hydrophilic surface: 108.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.