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PUBCHEM-ZINC03684324

 MMsINC code: MMs03041161
Type: Neutral
Formula: C18H23N3O2
SMILES:   O(C)c1cc(ccc1OC)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H23N3O2/c1-22-16-7-6-15(13-17(16)23-2)14-20-9-11-21(12-10-20)18-5-3-4-8-19-18/h3-8,13H,9-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -2.2808  SlogP: 2.6874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12829  Sterimol/B1: 2.16694  Sterimol/B2: 3.48111  Sterimol/B3: 6.32694
  Sterimol/B4: 6.41264  Sterimol/L: 17.0839 
 
 Surface and Volume Properties
  Accessible surface: 586.705  Positive charged surface: 474.579  Negative charged surface: 112.126  Volume: 314.625
  Hydrophobic surface: 540.07  Hydrophilic surface: 46.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03041162
PUBCHEM-ZINC03684324