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COMGENEX-ZINC06837680

 MMsINC code: MMs01215916
Type: Neutral
Formula: C24H26N2O3
SMILES:   O1c2c(OC1)cccc2C(CC(=O)N1CCCC1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C24H26N2O3/c1-2-16-7-5-8-17-20(14-25-23(16)17)19(13-22(27)26-11-3-4-12-26)18-9-6-10-21-24(18)29-15-28-21/h5-10,14,19,25H,2-4,11-13,15H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -4.48394  SlogP: 4.60337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164635  Sterimol/B1: 4.05768  Sterimol/B2: 4.92299  Sterimol/B3: 6.16717
  Sterimol/B4: 7.10153  Sterimol/L: 16.9312 
 
 Surface and Volume Properties
  Accessible surface: 660.232  Positive charged surface: 464.542  Negative charged surface: 191.663  Volume: 383.75
  Hydrophobic surface: 547.337  Hydrophilic surface: 112.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.