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CHEMBRIDGE-ZINC02901132

 MMsINC code: MMs00739036
Type: Ionized
Formula: C16H28NO+
SMILES:   O(CCCC[NH2+]CCCC)c1c(cccc1C)C
InChI:   InChI=1/C16H27NO/c1-4-5-11-17-12-6-7-13-18-16-14(2)9-8-10-15(16)3/h8-10,17H,4-7,11-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.406 g/mol  logS: -2.94649  SlogP: 2.82594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347016  Sterimol/B1: 2.29959  Sterimol/B2: 3.87249  Sterimol/B3: 4.80605
  Sterimol/B4: 4.81665  Sterimol/L: 19.5248 
 
 Surface and Volume Properties
  Accessible surface: 580.799  Positive charged surface: 437.136  Negative charged surface: 143.662  Volume: 291.875
  Hydrophobic surface: 519.497  Hydrophilic surface: 61.302
 
 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:


MMs00739035
CHEMBRIDGE-ZINC02901132