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PUBCHEM-ZINC02181831

 MMsINC code: MMs02882378
Type: Ionized
Formula: C15H28N3O+
SMILES:   OCCNCC[NH2+]Cc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C15H27N3O/c1-3-18(4-2)15-7-5-14(6-8-15)13-17-10-9-16-11-12-19/h5-8,16-17,19H,3-4,9-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.409 g/mol  logS: -1.24722  SlogP: 0.4445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514791  Sterimol/B1: 2.12696  Sterimol/B2: 3.13514  Sterimol/B3: 4.36446
  Sterimol/B4: 6.73026  Sterimol/L: 18.2054 
 
 Surface and Volume Properties
  Accessible surface: 590.234  Positive charged surface: 471.565  Negative charged surface: 118.669  Volume: 302.375
  Hydrophobic surface: 444.311  Hydrophilic surface: 145.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02882377
PUBCHEM-ZINC02181831