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CHEMBRIDGE-ZINC04870263

 MMsINC code: MMs00807599
Type: Ionized
Formula: C16H24NO+
SMILES:   O(CC[NH2+]CC=C)c1c(cc(cc1C)C)CC=C
InChI:   InChI=1/C16H23NO/c1-5-7-15-12-13(3)11-14(4)16(15)18-10-9-17-8-6-2/h5-6,11-12,17H,1-2,7-10H2,3-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.374 g/mol  logS: -3.46659  SlogP: 2.16011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944472  Sterimol/B1: 3.17307  Sterimol/B2: 4.16469  Sterimol/B3: 4.42815
  Sterimol/B4: 5.84972  Sterimol/L: 15.5741 
 
 Surface and Volume Properties
  Accessible surface: 535.349  Positive charged surface: 371.528  Negative charged surface: 163.821  Volume: 285.625
  Hydrophobic surface: 420.811  Hydrophilic surface: 114.538
 
 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:


MMs00807598
CHEMBRIDGE-ZINC04870263