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IFLAB-ZINC04032916

 MMsINC code: MMs02008055
Type: Neutral
Formula: C26H24N2O2
SMILES:   O=C1Nc2c(C=C1CCNC(=O)c1ccc(cc1)-c1ccccc1)c(ccc2C)C
InChI:   InChI=1/C26H24N2O2/c1-17-8-9-18(2)24-23(17)16-22(26(30)28-24)14-15-27-25(29)21-12-10-20(11-13-21)19-6-4-3-5-7-19/h3-13,16H,14-15H2,1-2H3,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -7.10794  SlogP: 5.12604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035734  Sterimol/B1: 2.23682  Sterimol/B2: 3.74781  Sterimol/B3: 4.41752
  Sterimol/B4: 7.52742  Sterimol/L: 22.8587 
 
 Surface and Volume Properties
  Accessible surface: 701.059  Positive charged surface: 387.146  Negative charged surface: 304.197  Volume: 395.625
  Hydrophobic surface: 605.646  Hydrophilic surface: 95.413
 
 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.