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COMGENEX-ZINC06770628

 MMsINC code: MMs01203664
Type: Neutral
Formula: C22H35N2O3+
SMILES:   O1CCOc2c1cc(cc2)CN(CC1[NH+](CCC1)CC)C(=O)CC(C)(C)C
InChI:   InChI=1/C22H34N2O3/c1-5-23-10-6-7-18(23)16-24(21(25)14-22(2,3)4)15-17-8-9-19-20(13-17)27-12-11-26-19/h8-9,13,18H,5-7,10-12,14-16H2,1-4H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.533 g/mol  logS: -4.1825  SlogP: 2.5562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167633  Sterimol/B1: 2.44192  Sterimol/B2: 3.17389  Sterimol/B3: 6.67533
  Sterimol/B4: 9.29613  Sterimol/L: 15.8601 
 
 Surface and Volume Properties
  Accessible surface: 677.44  Positive charged surface: 520.977  Negative charged surface: 156.462  Volume: 402
  Hydrophobic surface: 551.345  Hydrophilic surface: 126.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01203665
COMGENEX-ZINC06770628