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PUBCHEM-ZINC03733874

 MMsINC code: MMs03062648
Type: Ionized
Formula: C14H22NO+
SMILES:   O(CC)c1ccc(cc1)CC1[NH2+]CCC1C
InChI:   InChI=1/C14H21NO/c1-3-16-13-6-4-12(5-7-13)10-14-11(2)8-9-15-14/h4-7,11,14-15H,3,8-10H2,1-2H3/p+1/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.336 g/mol  logS: -2.2942  SlogP: 1.59957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717836  Sterimol/B1: 2.99204  Sterimol/B2: 3.77806  Sterimol/B3: 4.04824
  Sterimol/B4: 4.30425  Sterimol/L: 15.4385 
 
 Surface and Volume Properties
  Accessible surface: 490.693  Positive charged surface: 378.319  Negative charged surface: 112.374  Volume: 245.875
  Hydrophobic surface: 405.263  Hydrophilic surface: 85.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03062647
PUBCHEM-ZINC03733874