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CHEMBLOCK-ZINC01058609

 MMsINC code: MMs00511523
Type: Neutral
Formula: C20H26ClN3O3
SMILES:   Clc1ccc(cc1)C1NC(=O)NC(CN2CCC(CC2)C)=C1C(OCC)=O
InChI:   InChI=1/C20H26ClN3O3/c1-3-27-19(25)17-16(12-24-10-8-13(2)9-11-24)22-20(26)23-18(17)14-4-6-15(21)7-5-14/h4-7,13,18H,3,8-12H2,1-2H3,(H2,22,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.899 g/mol  logS: -4.73896  SlogP: 3.3385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264547  Sterimol/B1: 2.08398  Sterimol/B2: 4.39273  Sterimol/B3: 6.69236
  Sterimol/B4: 11.0243  Sterimol/L: 14.3198 
 
 Surface and Volume Properties
  Accessible surface: 646.06  Positive charged surface: 418.031  Negative charged surface: 228.03  Volume: 368.375
  Hydrophobic surface: 492.416  Hydrophilic surface: 153.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00511524
CHEMBLOCK-ZINC01058609