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ENAMINE-ZINC02638916

 MMsINC code: MMs01267631
Type: Ionized
Formula: C22H35N2O+
SMILES:   O=C(N(C1CCCCC1)C1CCCCC1)C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C22H34N2O/c1-18(19-11-5-2-6-12-19)23-17-22(25)24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2,5-6,11-12,18,20-21,23H,3-4,7-10,13-17H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.535 g/mol  logS: -4.43706  SlogP: 3.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154552  Sterimol/B1: 1.99888  Sterimol/B2: 6.15392  Sterimol/B3: 6.38705
  Sterimol/B4: 6.47504  Sterimol/L: 15.5717 
 
 Surface and Volume Properties
  Accessible surface: 658.809  Positive charged surface: 488.07  Negative charged surface: 170.738  Volume: 381.625
  Hydrophobic surface: 611.511  Hydrophilic surface: 47.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01267630
ENAMINE-ZINC02638916