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COMGENEX-ZINC06836443

 MMsINC code: MMs01215061
Type: Neutral
Formula: C26H26N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCc1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H26N2O2/c1-30-21-11-7-10-20(16-21)23(24-18-28-25-13-6-5-12-22(24)25)17-26(29)27-15-14-19-8-3-2-4-9-19/h2-13,16,18,23,28H,14-15,17H2,1H3,(H,27,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.28651  SlogP: 5.05737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102417  Sterimol/B1: 2.04178  Sterimol/B2: 3.24082  Sterimol/B3: 5.59878
  Sterimol/B4: 10.4087  Sterimol/L: 19.2764 
 
 Surface and Volume Properties
  Accessible surface: 729.212  Positive charged surface: 463.436  Negative charged surface: 261.57  Volume: 406.375
  Hydrophobic surface: 641.651  Hydrophilic surface: 87.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.