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ENAMINE-ZINC06862699

 MMsINC code: MMs01707502
Type: Ionized
Formula: C20H26ClN2O4+
SMILES:   Clc1cc(cc(OC)c1OC)C(=O)NCC([NH+]1CCCCC1)c1occc1
InChI:   InChI=1/C20H25ClN2O4/c1-25-18-12-14(11-15(21)19(18)26-2)20(24)22-13-16(17-7-6-10-27-17)23-8-4-3-5-9-23/h6-7,10-12,16H,3-5,8-9,13H2,1-2H3,(H,22,24)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.891 g/mol  logS: -4.51318  SlogP: 2.5856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973536  Sterimol/B1: 2.43545  Sterimol/B2: 3.51514  Sterimol/B3: 5.61831
  Sterimol/B4: 8.04667  Sterimol/L: 17.5589 
 
 Surface and Volume Properties
  Accessible surface: 655.925  Positive charged surface: 466.354  Negative charged surface: 189.57  Volume: 376.125
  Hydrophobic surface: 609.518  Hydrophilic surface: 46.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01707501
ENAMINE-ZINC06862699