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COMGENEX-ZINC04346787

 MMsINC code: MMs01131848
Type: Ionized
Formula: C22H31N2O3+
SMILES:   O(CC(O)C[NH+](Cc1n(ccc1)Cc1ccccc1)CCCOC)CC#C
InChI:   InChI=1/C22H30N2O3/c1-3-14-27-19-22(25)18-23(12-8-15-26-2)17-21-11-7-13-24(21)16-20-9-5-4-6-10-20/h1,4-7,9-11,13,22,25H,8,12,14-19H2,2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.501 g/mol  logS: -2.69315  SlogP: 1.50131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891592  Sterimol/B1: 2.17195  Sterimol/B2: 2.67746  Sterimol/B3: 4.87073
  Sterimol/B4: 11.7665  Sterimol/L: 17.6819 
 
 Surface and Volume Properties
  Accessible surface: 718.409  Positive charged surface: 492.965  Negative charged surface: 225.444  Volume: 401.375
  Hydrophobic surface: 614.406  Hydrophilic surface: 104.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01131847
COMGENEX-ZINC04346787