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IBS-ZINC02411987

 MMsINC code: MMs01855526
Type: Neutral
Formula: C23H20ClN3O
SMILES:   Clc1ccc(cc1)C1CC(=O)c2c(nc(nc2)N2CCc3c(C2)cccc3)C1
InChI:   InChI=1/C23H20ClN3O/c24-19-7-5-16(6-8-19)18-11-21-20(22(28)12-18)13-25-23(26-21)27-10-9-15-3-1-2-4-17(15)14-27/h1-8,13,18H,9-12,14H2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=103.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.886 g/mol  logS: -5.7305  SlogP: 4.87174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446058  Sterimol/B1: 3.31952  Sterimol/B2: 3.43464  Sterimol/B3: 3.60418
  Sterimol/B4: 7.50731  Sterimol/L: 19.4424 
 
 Surface and Volume Properties
  Accessible surface: 653.436  Positive charged surface: 384.616  Negative charged surface: 268.82  Volume: 365.75
  Hydrophobic surface: 586.046  Hydrophilic surface: 67.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.