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ASINEX-ZINC01379657

 MMsINC code: MMs00252228
Type: Neutral
Formula: C19H26ClN3O2
SMILES:   Clc1cccc(NC(=O)C2N(CCC2)C(=O)NC2CCCCC2)c1C
InChI:   InChI=1/C19H26ClN3O2/c1-13-15(20)9-5-10-16(13)22-18(24)17-11-6-12-23(17)19(25)21-14-7-3-2-4-8-14/h5,9-10,14,17H,2-4,6-8,11-12H2,1H3,(H,21,25)(H,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.889 g/mol  logS: -4.41305  SlogP: 4.09362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104349  Sterimol/B1: 2.20751  Sterimol/B2: 4.85258  Sterimol/B3: 6.16626
  Sterimol/B4: 7.06638  Sterimol/L: 16.1519 
 
 Surface and Volume Properties
  Accessible surface: 634.08  Positive charged surface: 426.105  Negative charged surface: 207.975  Volume: 348.875
  Hydrophobic surface: 593.065  Hydrophilic surface: 41.015
 
 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.