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PUBCHEM-ZINC05311519

 MMsINC code: MMs03237337
Type: Neutral
Formula: C17H24N2O2
SMILES:   O(C(=O)c1cc2c([nH]c(C)c2C)cc1)CCN(CC)CC
InChI:   InChI=1/C17H24N2O2/c1-5-19(6-2)9-10-21-17(20)14-7-8-16-15(11-14)12(3)13(4)18-16/h7-8,11,18H,5-6,9-10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -3.08268  SlogP: 3.28334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068042  Sterimol/B1: 2.2138  Sterimol/B2: 3.81414  Sterimol/B3: 4.952
  Sterimol/B4: 5.97406  Sterimol/L: 16.2409 
 
 Surface and Volume Properties
  Accessible surface: 569.91  Positive charged surface: 390.049  Negative charged surface: 175.278  Volume: 302.75
  Hydrophobic surface: 460.994  Hydrophilic surface: 108.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03237338
PUBCHEM-ZINC05311519