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CHEMDIV-ZINC02911989

 MMsINC code: MMs00889556
Type: Neutral
Formula: C26H26N2O2
SMILES:   O(C)c1cc(ccc1)CNC(=O)CCc1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C26H26N2O2/c1-30-23-11-7-10-21(16-23)17-27-26(29)15-14-22-19-28(18-20-8-3-2-4-9-20)25-13-6-5-12-24(22)25/h2-13,16,19H,14-15,17-18H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.24449  SlogP: 5.47997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396187  Sterimol/B1: 3.19286  Sterimol/B2: 4.37261  Sterimol/B3: 4.78388
  Sterimol/B4: 6.53117  Sterimol/L: 21.9366 
 
 Surface and Volume Properties
  Accessible surface: 736.161  Positive charged surface: 472.742  Negative charged surface: 258.955  Volume: 410.125
  Hydrophobic surface: 652.392  Hydrophilic surface: 83.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.