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MAYBRIDGE-ZINC00639649

 MMsINC code: MMs02147577
Type: Neutral
Formula: C29H28N4O2
SMILES:   O=C(Nc1cc(ccc1)C)Nc1ccc(cc1)Cc1ccc(NC(=O)Nc2cc(ccc2)C)cc1
InChI:   InChI=1/C29H28N4O2/c1-20-5-3-7-26(17-20)32-28(34)30-24-13-9-22(10-14-24)19-23-11-15-25(16-12-23)31-29(35)33-27-8-4-6-21(2)18-27/h3-18H,19H2,1-2H3,(H2,30,32,34)(H2,31,33,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.569 g/mol  logS: -8.18344  SlogP: 7.18221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298422  Sterimol/B1: 2.34479  Sterimol/B2: 3.84195  Sterimol/B3: 5.30276
  Sterimol/B4: 7.96699  Sterimol/L: 25.7505 
 
 Surface and Volume Properties
  Accessible surface: 839.407  Positive charged surface: 512.425  Negative charged surface: 326.983  Volume: 462.875
  Hydrophobic surface: 719.812  Hydrophilic surface: 119.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.