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CHEMDIV-ZINC04674892

 MMsINC code: MMs00941356
Type: Ionized
Formula: C20H28ClN2O3+
SMILES:   Clc1ccc(cc1)C([NH+]1CCCC1C(OC)=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H27ClN2O3/c1-26-20(25)17-8-5-13-23(17)18(14-9-11-15(21)12-10-14)19(24)22-16-6-3-2-4-7-16/h9-12,16-18H,2-8,13H2,1H3,(H,22,24)/p+1/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.908 g/mol  logS: -4.57049  SlogP: 2.1458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14625  Sterimol/B1: 2.48764  Sterimol/B2: 2.91963  Sterimol/B3: 5.51743
  Sterimol/B4: 13.1217  Sterimol/L: 14.6343 
 
 Surface and Volume Properties
  Accessible surface: 652.651  Positive charged surface: 458.922  Negative charged surface: 193.728  Volume: 371.125
  Hydrophobic surface: 603.978  Hydrophilic surface: 48.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00941355
CHEMDIV-ZINC04674892