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PUBCHEM-ZINC06246973

 MMsINC code: MMs03636660
Type: Ionized
Formula: C19H26N3O+
SMILES:   O(CC)c1cc(ccc1)C([NH+]1CCNCC1)c1ncc(cc1)C
InChI:   InChI=1/C19H25N3O/c1-3-23-17-6-4-5-16(13-17)19(22-11-9-20-10-12-22)18-8-7-15(2)14-21-18/h4-8,13-14,19-20H,3,9-12H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.437 g/mol  logS: -2.34846  SlogP: 1.46172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119282  Sterimol/B1: 2.48122  Sterimol/B2: 5.12681  Sterimol/B3: 5.60052
  Sterimol/B4: 7.36392  Sterimol/L: 16.4378 
 
 Surface and Volume Properties
  Accessible surface: 608.015  Positive charged surface: 471.157  Negative charged surface: 136.858  Volume: 335.75
  Hydrophobic surface: 534.681  Hydrophilic surface: 73.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03636659
PUBCHEM-ZINC06246973