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COMGENEX-ZINC06705591

 MMsINC code: MMs01189222
Type: Neutral
Formula: C26H26N2O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCc1ccccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H26N2O2/c1-28-18-24(22-10-6-7-11-25(22)28)23(20-12-14-21(30-2)15-13-20)16-26(29)27-17-19-8-4-3-5-9-19/h3-15,18,23H,16-17H2,1-2H3,(H,27,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.11905  SlogP: 5.6509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170751  Sterimol/B1: 2.02793  Sterimol/B2: 4.8846  Sterimol/B3: 7.45422
  Sterimol/B4: 8.8646  Sterimol/L: 17.9463 
 
 Surface and Volume Properties
  Accessible surface: 719.001  Positive charged surface: 484.316  Negative charged surface: 232.14  Volume: 407.375
  Hydrophobic surface: 667.824  Hydrophilic surface: 51.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.