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OTAVA-ZINC01748294

 MMsINC code: MMs02561207
Type: Neutral
Formula: C27H22N10O
SMILES:   o1cccc1Cn1c2nc3c(nc2c(-c2nc4c(n2Cc2ccccc2)cccc4)c1N)c(nnc3N)
N
InChI:   InChI=1/C27H22N10O/c28-23-21-22(24(29)35-34-23)33-27-20(32-21)19(25(30)37(27)14-16-9-6-12-38-16)26-31-17-10-4-5-11-18(17)36(26)13-15-7-2-1-3-8-15/h1-12H,13-14,30H2,(H2,28,34)(H2,29,35)

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Potential Energy
Epot(MMFF94)=158.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.542 g/mol  logS: -7.66425  SlogP: 4.3602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303364  Sterimol/B1: 2.09824  Sterimol/B2: 4.08551  Sterimol/B3: 8.83096
  Sterimol/B4: 9.61239  Sterimol/L: 16.049 
 
 Surface and Volume Properties
  Accessible surface: 729.543  Positive charged surface: 422.116  Negative charged surface: 307.427  Volume: 459.5
  Hydrophobic surface: 456.08  Hydrophilic surface: 273.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.