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IFLAB-ZINC04075657

 MMsINC code: MMs02012948
Type: Neutral
Formula: C28H26N2O2
SMILES:   O=C(Nc1cc2c(cc1NC(=O)c1cc(C)c(cc1)C)cccc2)c1cc(C)c(cc1)C
InChI:   InChI=1/C28H26N2O2/c1-17-9-11-23(13-19(17)3)27(31)29-25-15-21-7-5-6-8-22(21)16-26(25)30-28(32)24-12-10-18(2)20(4)14-24/h5-16H,1-4H3,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.528 g/mol  logS: -9.09842  SlogP: 6.57808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205863  Sterimol/B1: 2.10394  Sterimol/B2: 2.52305  Sterimol/B3: 3.65085
  Sterimol/B4: 13.3754  Sterimol/L: 17.8868 
 
 Surface and Volume Properties
  Accessible surface: 734.955  Positive charged surface: 408.74  Negative charged surface: 316.997  Volume: 425.75
  Hydrophobic surface: 673.842  Hydrophilic surface: 61.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.