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CHEMDIV-ZINC06819875

 MMsINC code: MMs01043340
Type: Neutral
Formula: C23H25N3O3
SMILES:   O1Cc2c(n(nc2)CC(=O)NCCc2ccc(OCC)cc2)-c2cc(ccc12)C
InChI:   InChI=1/C23H25N3O3/c1-3-28-19-7-5-17(6-8-19)10-11-24-22(27)14-26-23-18(13-25-26)15-29-21-9-4-16(2)12-20(21)23/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=101.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.13634  SlogP: 4.04129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647928  Sterimol/B1: 2.59646  Sterimol/B2: 5.80311  Sterimol/B3: 5.83057
  Sterimol/B4: 5.8463  Sterimol/L: 19.8806 
 
 Surface and Volume Properties
  Accessible surface: 700.822  Positive charged surface: 483.758  Negative charged surface: 217.064  Volume: 385
  Hydrophobic surface: 584.572  Hydrophilic surface: 116.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.