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ASINEX-ZINC04965384

 MMsINC code: MMs00414430
Type: Neutral
Formula: C21H24ClN3O2
SMILES:   Clc1cc(NC(=O)NC2(CCCCC2)C(=O)NCc2ccccc2)ccc1
InChI:   InChI=1/C21H24ClN3O2/c22-17-10-7-11-18(14-17)24-20(27)25-21(12-5-2-6-13-21)19(26)23-15-16-8-3-1-4-9-16/h1,3-4,7-11,14H,2,5-6,12-13,15H2,(H,23,26)(H2,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.895 g/mol  logS: -5.57409  SlogP: 4.7472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156444  Sterimol/B1: 3.0569  Sterimol/B2: 3.43099  Sterimol/B3: 5.213
  Sterimol/B4: 10.509  Sterimol/L: 14.1496 
 
 Surface and Volume Properties
  Accessible surface: 638.316  Positive charged surface: 373.738  Negative charged surface: 264.578  Volume: 366.5
  Hydrophobic surface: 573.995  Hydrophilic surface: 64.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.