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ASINEX-ZINC04942800

 MMsINC code: MMs00407098
Type: Ionized
Formula: C20H28N3O+
SMILES:   OC(CNCC[NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3)C
InChI:   InChI=1/C20H27N3O/c1-3-23-19-7-5-4-6-17(19)18-12-16(8-9-20(18)23)14-22-11-10-21-13-15(2)24/h4-9,12,15,21-22,24H,3,10-11,13-14H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.464 g/mol  logS: -3.3504  SlogP: 2.381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584117  Sterimol/B1: 2.09998  Sterimol/B2: 2.50805  Sterimol/B3: 6.05539
  Sterimol/B4: 8.05568  Sterimol/L: 19.4957 
 
 Surface and Volume Properties
  Accessible surface: 654.872  Positive charged surface: 462.769  Negative charged surface: 180.972  Volume: 350.75
  Hydrophobic surface: 523.51  Hydrophilic surface: 131.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00407097
ASINEX-ZINC04942800