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PUBCHEM-ZINC01029158

 MMsINC code: MMs02759998
Type: Ionized
Formula: C18H24N3O3+
SMILES:   O(C)c1cc(cc(OC)c1O)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H23N3O3/c1-23-15-11-14(12-16(24-2)18(15)22)13-20-7-9-21(10-8-20)17-5-3-4-6-19-17/h3-6,11-12,22H,7-10,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.408 g/mol  logS: -1.89446  SlogP: 0.9759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900893  Sterimol/B1: 2.37766  Sterimol/B2: 3.22669  Sterimol/B3: 4.27486
  Sterimol/B4: 9.11581  Sterimol/L: 16.7781 
 
 Surface and Volume Properties
  Accessible surface: 610.721  Positive charged surface: 506.772  Negative charged surface: 103.948  Volume: 330.625
  Hydrophobic surface: 511.035  Hydrophilic surface: 99.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02759997
PUBCHEM-ZINC01029158