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PUBCHEM-ZINC02132386

 MMsINC code: MMs02874447
Type: Ionized
Formula: C16H24NO+
SMILES:   O(C)c1ccc(cc1)C[NH2+]CCC=1CCCCC=1
InChI:   InChI=1/C16H23NO/c1-18-16-9-7-15(8-10-16)13-17-12-11-14-5-3-2-4-6-14/h5,7-10,17H,2-4,6,11-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.374 g/mol  logS: -3.11872  SlogP: 2.9155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363748  Sterimol/B1: 2.30746  Sterimol/B2: 3.15191  Sterimol/B3: 4.23769
  Sterimol/B4: 4.52246  Sterimol/L: 18.7173 
 
 Surface and Volume Properties
  Accessible surface: 553.037  Positive charged surface: 431.608  Negative charged surface: 121.429  Volume: 276.5
  Hydrophobic surface: 498.75  Hydrophilic surface: 54.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02874446
PUBCHEM-ZINC02132386