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NCID-ZINC01672753

 MMsINC code: MMs02308827
Type: Ionized
Formula: C15H26NO+
SMILES:   OC(CCc1cc(ccc1)C)C[NH2+]CC(C)C
InChI:   InChI=1/C15H25NO/c1-12(2)10-16-11-15(17)8-7-14-6-4-5-13(3)9-14/h4-6,9,12,15-17H,7-8,10-11H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.379 g/mol  logS: -2.36636  SlogP: 1.50789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048301  Sterimol/B1: 2.41705  Sterimol/B2: 3.3036  Sterimol/B3: 3.39897
  Sterimol/B4: 5.6583  Sterimol/L: 17.4288 
 
 Surface and Volume Properties
  Accessible surface: 543.475  Positive charged surface: 401.717  Negative charged surface: 141.759  Volume: 274.375
  Hydrophobic surface: 452.231  Hydrophilic surface: 91.244
 
 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:


MMs02308826
NCID-ZINC01672753