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COMGENEX-ZINC06724527

 MMsINC code: MMs01195148
Type: Neutral
Formula: C23H26N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCCCC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H26N2O3/c1-3-4-11-24-23(26)13-18(16-9-10-21-22(12-16)28-15-27-21)19-14-25(2)20-8-6-5-7-17(19)20/h5-10,12,14,18H,3-4,11,13,15H2,1-2H3,(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.30007  SlogP: 4.7045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146009  Sterimol/B1: 3.74838  Sterimol/B2: 4.68386  Sterimol/B3: 5.25264
  Sterimol/B4: 8.84357  Sterimol/L: 18.5521 
 
 Surface and Volume Properties
  Accessible surface: 685.82  Positive charged surface: 488.806  Negative charged surface: 193.744  Volume: 379.125
  Hydrophobic surface: 567.296  Hydrophilic surface: 118.524
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.