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IBS-ZINC02411986

 MMsINC code: MMs01855525
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-/m1/s1

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Potential Energy
Epot(MMFF94)=103.046 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: 0.0444004  Sterimol/B1: 3.30839  Sterimol/B2: 3.74293  Sterimol/B3: 3.86961
  Sterimol/B4: 7.44758  Sterimol/L: 19.4576 
 
 Surface and Volume Properties
  Accessible surface: 652.755  Positive charged surface: 382.789  Negative charged surface: 269.966  Volume: 364.75
  Hydrophobic surface: 585.236  Hydrophilic surface: 67.519
 
 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.