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COMGENEX-ZINC06688541

 MMsINC code: MMs01183520
Type: Neutral
Formula: C22H27N2O3+
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)C[NH+](C)C)C1CCCc2c1cccc2
InChI:   InChI=1/C22H26N2O3/c1-23(2)14-22(25)24(13-16-10-11-20-21(12-16)27-15-26-20)19-9-5-7-17-6-3-4-8-18(17)19/h3-4,6,8,10-12,19H,5,7,9,13-15H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -3.92238  SlogP: 2.32787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194585  Sterimol/B1: 2.01883  Sterimol/B2: 3.23575  Sterimol/B3: 5.05331
  Sterimol/B4: 10.4835  Sterimol/L: 15.5693 
 
 Surface and Volume Properties
  Accessible surface: 626.217  Positive charged surface: 466.934  Negative charged surface: 159.284  Volume: 373.75
  Hydrophobic surface: 502.581  Hydrophilic surface: 123.636
 
 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


MMs01183521
COMGENEX-ZINC06688541