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ASINEX-ZINC02459140

 MMsINC code: MMs00271837
Type: Ionized
Formula: C20H29N3O+2
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]CCC[NH+](C)C
InChI:   InChI=1/C20H27N3O/c1-22(2)13-7-12-21-14-16(24)15-23-19-10-5-3-8-17(19)18-9-4-6-11-20(18)23/h3-6,8-11,16,21,24H,7,12-15H2,1-2H3/p+2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -3.03075  SlogP: 0.5198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444798  Sterimol/B1: 2.17996  Sterimol/B2: 4.59098  Sterimol/B3: 4.81761
  Sterimol/B4: 7.00056  Sterimol/L: 18.6082 
 
 Surface and Volume Properties
  Accessible surface: 644.581  Positive charged surface: 480.826  Negative charged surface: 151.951  Volume: 354.5
  Hydrophobic surface: 538.609  Hydrophilic surface: 105.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00271836
ASINEX-ZINC02459140