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NCID-ZINC01670262

 MMsINC code: MMs02306314
Type: Ionized
Formula: C13H24N2O+2
SMILES:   O(CC[NH+](CC)CC)c1ccc(cc1)C[NH3+]
InChI:   InChI=1/C13H22N2O/c1-3-15(4-2)9-10-16-13-7-5-12(11-14)6-8-13/h5-8H,3-4,9-11,14H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.348 g/mol  logS: -1.60371  SlogP: -0.0016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970104  Sterimol/B1: 1.969  Sterimol/B2: 2.42972  Sterimol/B3: 5.58428
  Sterimol/B4: 5.92304  Sterimol/L: 14.6148 
 
 Surface and Volume Properties
  Accessible surface: 506.734  Positive charged surface: 403.198  Negative charged surface: 103.536  Volume: 255.125
  Hydrophobic surface: 367.449  Hydrophilic surface: 139.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs02306313
NCID-ZINC01670262