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CHEMBRIDGE-ZINC01926713

 MMsINC code: MMs00700181
Type: Neutral
Formula: C15H24N2O2
SMILES:   O(C)c1ccc(cc1C)CN1CCNCC1CCO
InChI:   InChI=1/C15H24N2O2/c1-12-9-13(3-4-15(12)19-2)11-17-7-6-16-10-14(17)5-8-18/h3-4,9,14,16,18H,5-8,10-11H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.369 g/mol  logS: -1.38219  SlogP: 1.42622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093437  Sterimol/B1: 2.4716  Sterimol/B2: 3.18262  Sterimol/B3: 4.75586
  Sterimol/B4: 6.53834  Sterimol/L: 14.9001 
 
 Surface and Volume Properties
  Accessible surface: 520.233  Positive charged surface: 419.885  Negative charged surface: 100.349  Volume: 277.75
  Hydrophobic surface: 429.896  Hydrophilic surface: 90.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00700182
CHEMBRIDGE-ZINC01926713