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IBS-ZINC05271646

 MMsINC code: MMs01936461
Type: Ionized
Formula: C21H30ClN3O3+2
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)C[NH2+]CCC[NH+]1CCOCC1
InChI:   InChI=1/C21H28ClN3O3/c1-26-20-13-17(14-23-7-2-8-25-9-11-27-12-10-25)3-5-19(20)28-16-18-4-6-21(22)24-15-18/h3-6,13,15,23H,2,7-12,14,16H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.942 g/mol  logS: -3.12381  SlogP: 1.224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706004  Sterimol/B1: 2.20474  Sterimol/B2: 2.48983  Sterimol/B3: 6.93672
  Sterimol/B4: 7.96517  Sterimol/L: 21.7774 
 
 Surface and Volume Properties
  Accessible surface: 744.247  Positive charged surface: 557.141  Negative charged surface: 187.106  Volume: 404.875
  Hydrophobic surface: 634.854  Hydrophilic surface: 109.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs01936460
IBS-ZINC05271646