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CHEMBRIDGE-ZINC04841642

 MMsINC code: MMs00798874
Type: Neutral
Formula: C16H24N2O2
SMILES:   O(CC=C)c1ccccc1OCCN1CCN(CC1)C
InChI:   InChI=1/C16H24N2O2/c1-3-13-19-15-6-4-5-7-16(15)20-14-12-18-10-8-17(2)9-11-18/h3-7H,1,8-14H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -1.92649  SlogP: 1.8776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121241  Sterimol/B1: 2.1565  Sterimol/B2: 5.03181  Sterimol/B3: 5.59638
  Sterimol/B4: 7.10674  Sterimol/L: 13.8498 
 
 Surface and Volume Properties
  Accessible surface: 581.509  Positive charged surface: 454.05  Negative charged surface: 127.46  Volume: 293.75
  Hydrophobic surface: 510.021  Hydrophilic surface: 71.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00798875
CHEMBRIDGE-ZINC04841642