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CHEMBRIDGE-ZINC01033998

 MMsINC code: MMs00652469
Type: Neutral
Formula: C27H26N4O4
SMILES:   o1nc(-c2ccccc2)c(C(=O)N2CCCN(CC2)C(=O)c2c(noc2C)-c2ccccc2)c1
C
InChI:   InChI=1/C27H26N4O4/c1-18-22(24(28-34-18)20-10-5-3-6-11-20)26(32)30-14-9-15-31(17-16-30)27(33)23-19(2)35-29-25(23)21-12-7-4-8-13-21/h3-8,10-13H,9,14-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.529 g/mol  logS: -6.31995  SlogP: 4.60174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119575  Sterimol/B1: 2.64258  Sterimol/B2: 3.61452  Sterimol/B3: 5.7151
  Sterimol/B4: 7.69292  Sterimol/L: 19.378 
 
 Surface and Volume Properties
  Accessible surface: 680.058  Positive charged surface: 360.947  Negative charged surface: 319.111  Volume: 442.25
  Hydrophobic surface: 587.747  Hydrophilic surface: 92.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.