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NCID-ZINC05582449

 MMsINC code: MMs02478168
Type: Neutral
Formula: C32H31N5O2
SMILES:   O=C(N\N=C(\C)/c1ccc(cc1)C)c1ccccc1Nc1ccccc1C(=O)N\N=C(/C)\c1
ccc(cc1)C
InChI:   InChI=1/C32H31N5O2/c1-21-13-17-25(18-14-21)23(3)34-36-31(38)27-9-5-7-11-29(27)33-30-12-8-6-10-28(30)32(39)37-35-24(4)26-19-15-22(2)16-20-26/h5-20,33H,1-4H3,(H,36,38)(H,37,39)/b34-23+,35-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.633 g/mol  logS: -8.8719  SlogP: 6.35504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724888  Sterimol/B1: 2.21809  Sterimol/B2: 2.41184  Sterimol/B3: 5.79872
  Sterimol/B4: 14.2376  Sterimol/L: 18.3371 
 
 Surface and Volume Properties
  Accessible surface: 899.365  Positive charged surface: 511.281  Negative charged surface: 388.084  Volume: 518.375
  Hydrophobic surface: 804.543  Hydrophilic surface: 94.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.