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CHEMBRIDGE-ZINC03683854

 MMsINC code: MMs00754473
Type: Neutral
Formula: C18H30N2O2
SMILES:   O(CC(O)CN1CCN(CC1)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C18H30N2O2/c1-14(2)17-6-5-15(3)11-18(17)22-13-16(21)12-20-9-7-19(4)8-10-20/h5-6,11,14,16,21H,7-10,12-13H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.45 g/mol  logS: -2.84217  SlogP: 2.10552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509645  Sterimol/B1: 2.03989  Sterimol/B2: 3.03992  Sterimol/B3: 4.1792
  Sterimol/B4: 8.96099  Sterimol/L: 17.4253 
 
 Surface and Volume Properties
  Accessible surface: 618.54  Positive charged surface: 493.248  Negative charged surface: 125.292  Volume: 329.25
  Hydrophobic surface: 532.788  Hydrophilic surface: 85.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00754474
CHEMBRIDGE-ZINC03683854