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COMGENEX-ZINC04145089

 MMsINC code: MMs01129157
Type: Ionized
Formula: C18H27N2O2+
SMILES:   O(C)c1cc(ccc1)Cn1cccc1C[NH+](CCOC)CC
InChI:   InChI=1/C18H26N2O2/c1-4-19(11-12-21-2)15-17-8-6-10-20(17)14-16-7-5-9-18(13-16)22-3/h5-10,13H,4,11-12,14-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.426 g/mol  logS: -2.01022  SlogP: 2.129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20063  Sterimol/B1: 2.51536  Sterimol/B2: 3.2385  Sterimol/B3: 5.60161
  Sterimol/B4: 8.86444  Sterimol/L: 13.9767 
 
 Surface and Volume Properties
  Accessible surface: 568.946  Positive charged surface: 448.953  Negative charged surface: 119.993  Volume: 332.875
  Hydrophobic surface: 515.263  Hydrophilic surface: 53.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01129156
COMGENEX-ZINC04145089