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CHEMBRIDGE-ZINC02903480

 MMsINC code: MMs00739759
Type: Ionized
Formula: C16H28NO+
SMILES:   O(CCCC[NH2+]C(C)(C)C)c1c(cccc1C)C
InChI:   InChI=1/C16H27NO/c1-13-9-8-10-14(2)15(13)18-12-7-6-11-17-16(3,4)5/h8-10,17H,6-7,11-12H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.406 g/mol  logS: -2.88392  SlogP: 2.82434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491705  Sterimol/B1: 2.26269  Sterimol/B2: 2.69475  Sterimol/B3: 3.95625
  Sterimol/B4: 7.35917  Sterimol/L: 17.0828 
 
 Surface and Volume Properties
  Accessible surface: 564.259  Positive charged surface: 405.7  Negative charged surface: 158.559  Volume: 296
  Hydrophobic surface: 490.732  Hydrophilic surface: 73.527
 
 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:


MMs00739758
CHEMBRIDGE-ZINC02903480