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OTAVA-ZINC01903659

 MMsINC code: MMs02565286
Type: Neutral
Formula: C29H20N4O
SMILES:   O=C(Nc1c2c(ccc1)cccc2)c1nc(Nc2c3c(ccc2)cccc3)c2c(n1)cccc2
InChI:   InChI=1/C29H20N4O/c34-29(32-25-18-8-12-20-10-2-4-14-22(20)25)28-31-26-16-6-5-15-23(26)27(33-28)30-24-17-7-11-19-9-1-3-13-21(19)24/h1-18H,(H,32,34)(H,30,31,33)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.506 g/mol  logS: -9.62357  SlogP: 6.9321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219531  Sterimol/B1: 2.68169  Sterimol/B2: 3.58237  Sterimol/B3: 3.91668
  Sterimol/B4: 10.0318  Sterimol/L: 19.8096 
 
 Surface and Volume Properties
  Accessible surface: 720.543  Positive charged surface: 372.202  Negative charged surface: 321.126  Volume: 422
  Hydrophobic surface: 655.377  Hydrophilic surface: 65.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.