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CHEMBRIDGE-ZINC04997212

 MMsINC code: MMs00824321
Type: Ionized
Formula: C13H22NO2+
SMILES:   O(CCC[NH2+]CCO)c1ccc(cc1)CC
InChI:   InChI=1/C13H21NO2/c1-2-12-4-6-13(7-5-12)16-11-3-8-14-9-10-15/h4-7,14-15H,2-3,8-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.324 g/mol  logS: -2.16618  SlogP: 0.57357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02409  Sterimol/B1: 2.21376  Sterimol/B2: 2.98581  Sterimol/B3: 3.54059
  Sterimol/B4: 4.52177  Sterimol/L: 18.2952 
 
 Surface and Volume Properties
  Accessible surface: 524.314  Positive charged surface: 407.875  Negative charged surface: 116.439  Volume: 247.5
  Hydrophobic surface: 418.761  Hydrophilic surface: 105.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00824320
CHEMBRIDGE-ZINC04997212