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NCID-ZINC04722978

 MMsINC code: MMs02397958
Type: Ionized
Formula: C14H22N3O2+
SMILES:   ON(N=O)C(C([NH+]1CCCCC1)c1ccccc1)C
InChI:   InChI=1/C14H21N3O2/c1-12(17(19)15-18)14(13-8-4-2-5-9-13)16-10-6-3-7-11-16/h2,4-5,8-9,12,14,19H,3,6-7,10-11H2,1H3/p+1/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.349 g/mol  logS: -2.2414  SlogP: 1.6531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264003  Sterimol/B1: 3.06054  Sterimol/B2: 3.6352  Sterimol/B3: 3.97457
  Sterimol/B4: 7.11636  Sterimol/L: 12.0004 
 
 Surface and Volume Properties
  Accessible surface: 494.579  Positive charged surface: 316.067  Negative charged surface: 178.512  Volume: 272.375
  Hydrophobic surface: 437.874  Hydrophilic surface: 56.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02397957
NCID-ZINC04722978