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IFLAB-ZINC04376320

 MMsINC code: MMs02050170
Type: Ionized
Formula: C20H25ClN3O4+
SMILES:   Clc1ccc(cc1)CCNC(=O)C(=O)NCC([NH+]1CCOCC1)c1occc1
InChI:   InChI=1/C20H24ClN3O4/c21-16-5-3-15(4-6-16)7-8-22-19(25)20(26)23-14-17(18-2-1-11-28-18)24-9-12-27-13-10-24/h1-6,11,17H,7-10,12-14H2,(H,22,25)(H,23,26)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -4.18379  SlogP: 0.45977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445489  Sterimol/B1: 2.44942  Sterimol/B2: 3.3151  Sterimol/B3: 4.01432
  Sterimol/B4: 7.04198  Sterimol/L: 21.6466 
 
 Surface and Volume Properties
  Accessible surface: 684.297  Positive charged surface: 438.784  Negative charged surface: 245.513  Volume: 380.375
  Hydrophobic surface: 581.121  Hydrophilic surface: 103.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02050169
IFLAB-ZINC04376320