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ANALYTICONDISCOVERY-ZINC05434181

 MMsINC code: MMs00038082
Type: Neutral
Formula: C21H24ClN3O3
SMILES:   Clc1nccc(c1)C(=O)N1CC(CC)C(CC1)CC(=O)Nc1cc(O)ccc1
InChI:   InChI=1/C21H24ClN3O3/c1-2-14-13-25(21(28)16-6-8-23-19(22)10-16)9-7-15(14)11-20(27)24-17-4-3-5-18(26)12-17/h3-6,8,10,12,14-15,26H,2,7,9,11,13H2,1H3,(H,24,27)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.894 g/mol  logS: -4.07453  SlogP: 3.9577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646727  Sterimol/B1: 2.25367  Sterimol/B2: 4.33239  Sterimol/B3: 4.56486
  Sterimol/B4: 6.61115  Sterimol/L: 18.8369 
 
 Surface and Volume Properties
  Accessible surface: 652.108  Positive charged surface: 398.932  Negative charged surface: 253.177  Volume: 372.125
  Hydrophobic surface: 497.744  Hydrophilic surface: 154.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.