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ASINEX-ZINC04817289

 MMsINC code: MMs00373783
Type: Ionized
Formula: C22H29N2O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+]1C(CCCC1C)C
InChI:   InChI=1/C22H28N2O/c1-16-8-7-9-17(2)23(16)14-18(25)15-24-21-12-5-3-10-19(21)20-11-4-6-13-22(20)24/h3-6,10-13,16-18,25H,7-9,14-15H2,1-2H3/p+1/t16-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.487 g/mol  logS: -4.495  SlogP: 3.2676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108027  Sterimol/B1: 3.50285  Sterimol/B2: 4.03779  Sterimol/B3: 4.05744
  Sterimol/B4: 8.4106  Sterimol/L: 14.7298 
 
 Surface and Volume Properties
  Accessible surface: 603.448  Positive charged surface: 401.493  Negative charged surface: 191.069  Volume: 362.875
  Hydrophobic surface: 548.373  Hydrophilic surface: 55.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00373782
ASINEX-ZINC04817289