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NCID-ZINC01593280

 MMsINC code: MMs02247622
Type: Ionized
Formula: C13H20NO+
SMILES:   OCC1(CCC[NH2+]CC1)c1ccccc1
InChI:   InChI=1/C13H19NO/c15-11-13(7-4-9-14-10-8-13)12-5-2-1-3-6-12/h1-3,5-6,14-15H,4,7-11H2/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.309 g/mol  logS: -1.46319  SlogP: 0.664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173787  Sterimol/B1: 3.34645  Sterimol/B2: 3.87851  Sterimol/B3: 4.02648
  Sterimol/B4: 4.2576  Sterimol/L: 12.4885 
 
 Surface and Volume Properties
  Accessible surface: 417.333  Positive charged surface: 324.062  Negative charged surface: 93.2703  Volume: 225
  Hydrophobic surface: 337.374  Hydrophilic surface: 79.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02247621
NCID-ZINC01593280