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PUBCHEM-ZINC01855096

 MMsINC code: MMs02827888
Type: Ionized
Formula: C18H23N2O2+
SMILES:   O1CC(N)(COC1c1ccccc1)C[NH2+]Cc1ccccc1
InChI:   InChI=1/C18H22N2O2/c19-18(12-20-11-15-7-3-1-4-8-15)13-21-17(22-14-18)16-9-5-2-6-10-16/h1-10,17,20H,11-14,19H2/p+1/t17-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -2.8751  SlogP: 1.555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753806  Sterimol/B1: 3.27699  Sterimol/B2: 3.50564  Sterimol/B3: 4.10506
  Sterimol/B4: 5.94897  Sterimol/L: 17.3012 
 
 Surface and Volume Properties
  Accessible surface: 573.077  Positive charged surface: 393.954  Negative charged surface: 179.123  Volume: 310
  Hydrophobic surface: 506.137  Hydrophilic surface: 66.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02827887
PUBCHEM-ZINC01855096