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ASINEX-ZINC05019865

 MMsINC code: MMs00437963
Type: Ionized
Formula: C22H31N2O3+
SMILES:   O1CCN(CC1)CC[NH2+]Cc1cc(OC)c(OCc2cc(ccc2)C)cc1
InChI:   InChI=1/C22H30N2O3/c1-18-4-3-5-20(14-18)17-27-21-7-6-19(15-22(21)25-2)16-23-8-9-24-10-12-26-13-11-24/h3-7,14-15,23H,8-13,16-17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.501 g/mol  logS: -3.63294  SlogP: 2.51102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414939  Sterimol/B1: 2.29721  Sterimol/B2: 3.84227  Sterimol/B3: 3.92213
  Sterimol/B4: 7.67063  Sterimol/L: 22.6882 
 
 Surface and Volume Properties
  Accessible surface: 731.008  Positive charged surface: 579.78  Negative charged surface: 151.228  Volume: 389.75
  Hydrophobic surface: 672.374  Hydrophilic surface: 58.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00437962
ASINEX-ZINC05019865