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COMGENEX-ZINC04796203

 MMsINC code: MMs01161815
Type: Ionized
Formula: C22H31N2O+
SMILES:   OC(CCC=C)C[NH+](Cc1n(ccc1)Cc1ccccc1C)C1CC1
InChI:   InChI=1/C22H30N2O/c1-3-4-11-22(25)17-24(20-12-13-20)16-21-10-7-14-23(21)15-19-9-6-5-8-18(19)2/h3,5-10,14,20,22,25H,1,4,11-13,15-17H2,2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.503 g/mol  logS: -3.52057  SlogP: 3.25202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17452  Sterimol/B1: 2.49987  Sterimol/B2: 2.864  Sterimol/B3: 5.60686
  Sterimol/B4: 6.66829  Sterimol/L: 16.6345 
 
 Surface and Volume Properties
  Accessible surface: 583.844  Positive charged surface: 390.864  Negative charged surface: 192.98  Volume: 380.5
  Hydrophobic surface: 453.627  Hydrophilic surface: 130.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01161814
COMGENEX-ZINC04796203