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COMGENEX-ZINC06739671

 MMsINC code: MMs01198544
Type: Neutral
Formula: C23H26N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCCC)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C23H26N2O3/c1-3-10-24-22(26)12-18(16-8-9-20-21(11-16)28-14-27-20)19-13-25-23-15(4-2)6-5-7-17(19)23/h5-9,11,13,18,25H,3-4,10,12,14H2,1-2H3,(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.56653  SlogP: 4.50717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106774  Sterimol/B1: 2.66554  Sterimol/B2: 4.10424  Sterimol/B3: 4.96381
  Sterimol/B4: 10.2509  Sterimol/L: 18.293 
 
 Surface and Volume Properties
  Accessible surface: 680.78  Positive charged surface: 464.541  Negative charged surface: 211.502  Volume: 379.25
  Hydrophobic surface: 512.544  Hydrophilic surface: 168.236
 
 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.