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COMGENEX-ZINC06833761

 MMsINC code: MMs01213044
Type: Neutral
Formula: C23H24N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC1CC1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C23H24N2O3/c1-2-14-4-3-5-17-19(12-24-23(14)17)18(11-22(26)25-16-7-8-16)15-6-9-20-21(10-15)28-13-27-20/h3-6,9-10,12,16,18,24H,2,7-8,11,13H2,1H3,(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -4.58993  SlogP: 4.25957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183759  Sterimol/B1: 2.18051  Sterimol/B2: 3.21997  Sterimol/B3: 5.93526
  Sterimol/B4: 12.7774  Sterimol/L: 15.311 
 
 Surface and Volume Properties
  Accessible surface: 661.903  Positive charged surface: 442.886  Negative charged surface: 216.453  Volume: 369.75
  Hydrophobic surface: 478.5  Hydrophilic surface: 183.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.