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ANALYTICONDISCOVERY-ZINC05415376

 MMsINC code: MMs00037255
Type: Neutral
Formula: C21H24ClN3O2
SMILES:   Clc1nccc(c1)C(=O)N1CC(CC)C(CC1)CC(=O)Nc1ccccc1
InChI:   InChI=1/C21H24ClN3O2/c1-2-15-14-25(21(27)17-8-10-23-19(22)12-17)11-9-16(15)13-20(26)24-18-6-4-3-5-7-18/h3-8,10,12,15-16H,2,9,11,13-14H2,1H3,(H,24,26)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.895 g/mol  logS: -4.43648  SlogP: 4.2521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651779  Sterimol/B1: 2.16798  Sterimol/B2: 4.00106  Sterimol/B3: 4.87844
  Sterimol/B4: 6.47385  Sterimol/L: 18.7754 
 
 Surface and Volume Properties
  Accessible surface: 635.393  Positive charged surface: 382.816  Negative charged surface: 252.576  Volume: 364.75
  Hydrophobic surface: 532.78  Hydrophilic surface: 102.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.