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IBS-ZINC02291267

 MMsINC code: MMs01825068
Type: Neutral
Formula: C29H23N5O
SMILES:   O(C)c1ccccc1-n1c2c(nc1)cc(Nc1nnc(c3c1cccc3)-c1ccc(cc1)C)cc2
InChI:   InChI=1/C29H23N5O/c1-19-11-13-20(14-12-19)28-22-7-3-4-8-23(22)29(33-32-28)31-21-15-16-25-24(17-21)30-18-34(25)26-9-5-6-10-27(26)35-2/h3-18H,1-2H3,(H,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.537 g/mol  logS: -8.98607  SlogP: 6.69632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275481  Sterimol/B1: 2.28297  Sterimol/B2: 3.53255  Sterimol/B3: 3.68044
  Sterimol/B4: 9.72365  Sterimol/L: 21.7344 
 
 Surface and Volume Properties
  Accessible surface: 759.865  Positive charged surface: 454.074  Negative charged surface: 292.298  Volume: 443.75
  Hydrophobic surface: 684.294  Hydrophilic surface: 75.571
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.