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PUBCHEM-ZINC04980670

 MMsINC code: MMs03187600
Type: Ionized
Formula: C18H22N3O2+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)Cc1ncccc1
InChI:   InChI=1/C18H21N3O2/c1-2-6-19-16(3-1)13-21-9-7-20(8-10-21)12-15-4-5-17-18(11-15)23-14-22-17/h1-6,11H,7-10,12-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -1.89645  SlogP: 1.2438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101569  Sterimol/B1: 2.52979  Sterimol/B2: 3.39318  Sterimol/B3: 4.48369
  Sterimol/B4: 7.34139  Sterimol/L: 16.8251 
 
 Surface and Volume Properties
  Accessible surface: 574.02  Positive charged surface: 437.911  Negative charged surface: 136.109  Volume: 314.375
  Hydrophobic surface: 482.509  Hydrophilic surface: 91.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs03187599
PUBCHEM-ZINC04980670