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IBS-ZINC04870810

 MMsINC code: MMs01903681
Type: Neutral
Formula: C24H18ClN3O2
SMILES:   Clc1ccc(cc1)C1N(C(=O)c2[nH]nc(c12)-c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C24H18ClN3O2/c1-30-19-13-9-15(10-14-19)21-20-22(27-26-21)24(29)28(18-5-3-2-4-6-18)23(20)16-7-11-17(25)12-8-16/h2-14,23H,1H3,(H,26,27)/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=139.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.88 g/mol  logS: -6.90799  SlogP: 5.584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981869  Sterimol/B1: 2.89596  Sterimol/B2: 4.72413  Sterimol/B3: 5.46247
  Sterimol/B4: 7.58444  Sterimol/L: 16.8827 
 
 Surface and Volume Properties
  Accessible surface: 631.577  Positive charged surface: 342.521  Negative charged surface: 289.056  Volume: 377.875
  Hydrophobic surface: 518.043  Hydrophilic surface: 113.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.