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ENAMINE-ZINC03464197

 MMsINC code: MMs01458721
Type: Neutral
Formula: C20H26ClN3O3
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC2CCCCC2C)C1=O)CC
InChI:   InChI=1/C20H26ClN3O3/c1-3-20(14-8-10-15(21)11-9-14)18(26)24(19(27)23-20)12-17(25)22-16-7-5-4-6-13(16)2/h8-11,13,16H,3-7,12H2,1-2H3,(H,22,25)(H,23,27)/t13-,16+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.899 g/mol  logS: -4.91114  SlogP: 3.5035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106841  Sterimol/B1: 2.47393  Sterimol/B2: 4.36528  Sterimol/B3: 4.7379
  Sterimol/B4: 7.48358  Sterimol/L: 18.3152 
 
 Surface and Volume Properties
  Accessible surface: 639.325  Positive charged surface: 376.568  Negative charged surface: 262.757  Volume: 366.875
  Hydrophobic surface: 502.688  Hydrophilic surface: 136.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.