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ASINEX-ZINC01346912

 MMsINC code: MMs00242090
Type: Neutral
Formula: C20H22ClN3O2
SMILES:   Clc1cc(NC(=O)N2CCCC2C(=O)NCc2ccc(cc2)C)ccc1
InChI:   InChI=1/C20H22ClN3O2/c1-14-7-9-15(10-8-14)13-22-19(25)18-6-3-11-24(18)20(26)23-17-5-2-4-16(21)12-17/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,22,25)(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.868 g/mol  logS: -5.02326  SlogP: 4.22752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466216  Sterimol/B1: 2.66133  Sterimol/B2: 4.15531  Sterimol/B3: 4.55505
  Sterimol/B4: 7.65919  Sterimol/L: 19.5563 
 
 Surface and Volume Properties
  Accessible surface: 669.888  Positive charged surface: 390.012  Negative charged surface: 279.876  Volume: 352.875
  Hydrophobic surface: 604.322  Hydrophilic surface: 65.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.