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PUBCHEM-ZINC06018002

 MMsINC code: MMs03493794
Type: Ionized
Formula: C19H26N3O2+
SMILES:   O(C)c1ccc(OC)cc1CC[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C19H25N3O2/c1-23-17-6-7-18(24-2)16(15-17)8-10-21-11-13-22(14-12-21)19-5-3-4-9-20-19/h3-7,9,15H,8,10-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.436 g/mol  logS: -2.31788  SlogP: 1.04637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524125  Sterimol/B1: 2.56436  Sterimol/B2: 3.46231  Sterimol/B3: 4.41323
  Sterimol/B4: 8.7858  Sterimol/L: 18.7829 
 
 Surface and Volume Properties
  Accessible surface: 632.326  Positive charged surface: 518.121  Negative charged surface: 114.205  Volume: 342.375
  Hydrophobic surface: 577.262  Hydrophilic surface: 55.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03493793
PUBCHEM-ZINC06018002