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CHEMDIV-ZINC06752961

 MMsINC code: MMs01016134
Type: Neutral
Formula: C23H25N3O2
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCC)C2=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H25N3O2/c1-4-13-26-22(16-11-9-15(10-12-16)14(2)3)19-20(24-25-21(19)23(26)28)17-7-5-6-8-18(17)27/h5-12,14,22,27H,4,13H2,1-3H3,(H,24,25)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=111.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -5.97085  SlogP: 4.9564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225158  Sterimol/B1: 2.86363  Sterimol/B2: 2.9484  Sterimol/B3: 5.80551
  Sterimol/B4: 9.80339  Sterimol/L: 15.0565 
 
 Surface and Volume Properties
  Accessible surface: 637.561  Positive charged surface: 415.058  Negative charged surface: 222.504  Volume: 374.625
  Hydrophobic surface: 435.797  Hydrophilic surface: 201.764
 
 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.