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CHEMDIV-ZINC06752984

 MMsINC code: MMs01016153
Type: Neutral
Formula: C23H25N3O2
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCCC)C2=O)c1ccc(cc1)CC
InChI:   InChI=1/C23H25N3O2/c1-3-5-14-26-22(16-12-10-15(4-2)11-13-16)19-20(24-25-21(19)23(26)28)17-8-6-7-9-18(17)27/h6-13,22,27H,3-5,14H2,1-2H3,(H,24,25)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=104.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -5.97085  SlogP: 4.78547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196032  Sterimol/B1: 2.49149  Sterimol/B2: 3.925  Sterimol/B3: 6.06659
  Sterimol/B4: 9.56767  Sterimol/L: 16.1332 
 
 Surface and Volume Properties
  Accessible surface: 652.97  Positive charged surface: 423.434  Negative charged surface: 229.536  Volume: 376.125
  Hydrophobic surface: 465.134  Hydrophilic surface: 187.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.