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PUBCHEM-ZINC06546914

 MMsINC code: MMs03790152
Type: Ionized
Formula: C19H24N3O+
SMILES:   O(C)c1cc2c([nH]c(-c3ncc(cc3)C)c2CCCC[NH3+])cc1
InChI:   InChI=1/C19H23N3O/c1-13-6-8-18(21-12-13)19-15(5-3-4-10-20)16-11-14(23-2)7-9-17(16)22-19/h6-9,11-12,22H,3-5,10,20H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -3.09701  SlogP: 3.11149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037382  Sterimol/B1: 2.86842  Sterimol/B2: 3.21122  Sterimol/B3: 3.26707
  Sterimol/B4: 9.78632  Sterimol/L: 16.6623 
 
 Surface and Volume Properties
  Accessible surface: 609.272  Positive charged surface: 466.303  Negative charged surface: 137.834  Volume: 327.625
  Hydrophobic surface: 491.077  Hydrophilic surface: 118.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03790151
PUBCHEM-ZINC06546914