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ASINEX-ZINC04894448

 MMsINC code: MMs00397243
Type: Ionized
Formula: C22H29N2O+
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)C[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C22H28N2O/c1-17-13-18(2)15-24(14-17)16-21(25)23-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18,22H,13-16H2,1-2H3,(H,23,25)/p+1/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.487 g/mol  logS: -4.3301  SlogP: 2.5485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125127  Sterimol/B1: 2.10085  Sterimol/B2: 5.23707  Sterimol/B3: 6.30874
  Sterimol/B4: 6.91919  Sterimol/L: 15.8925 
 
 Surface and Volume Properties
  Accessible surface: 646.193  Positive charged surface: 441.951  Negative charged surface: 204.243  Volume: 368.125
  Hydrophobic surface: 572.891  Hydrophilic surface: 73.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00397242
ASINEX-ZINC04894448