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CHEMSTAR-ZINC04044753

 MMsINC code: MMs01089236
Type: Neutral
Formula: C27H26N4O2
SMILES:   Oc1c2c(cccc2)c(N=Nc2cc(ccc2C)C)cc1C(=O)Nc1ccccc1N(C)C
InChI:   InChI=1/C27H26N4O2/c1-17-13-14-18(2)23(15-17)29-30-24-16-21(26(32)20-10-6-5-9-19(20)24)27(33)28-22-11-7-8-12-25(22)31(3)4/h5-16,32H,1-4H3,(H,28,33)/b30-29+

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Potential Energy
Epot(MMFF94)=192.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.531 g/mol  logS: -7.3254  SlogP: 6.89594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375429  Sterimol/B1: 3.0775  Sterimol/B2: 4.19796  Sterimol/B3: 4.49607
  Sterimol/B4: 10.1564  Sterimol/L: 17.9846 
 
 Surface and Volume Properties
  Accessible surface: 721.131  Positive charged surface: 451.515  Negative charged surface: 259.538  Volume: 434.5
  Hydrophobic surface: 662.348  Hydrophilic surface: 58.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.