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ENAMINE-ZINC02628910

 MMsINC code: MMs01260862
Type: Neutral
Formula: C18H30N2O2
SMILES:   O(CC(O)CNCC1N(CCC1)CC)c1c(cccc1C)C
InChI:   InChI=1/C18H30N2O2/c1-4-20-10-6-9-16(20)11-19-12-17(21)13-22-18-14(2)7-5-8-15(18)3/h5,7-8,16-17,19,21H,4,6,9-13H2,1-3H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.45 g/mol  logS: -2.09808  SlogP: 2.11704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450448  Sterimol/B1: 2.46734  Sterimol/B2: 2.75746  Sterimol/B3: 5.32239
  Sterimol/B4: 6.50342  Sterimol/L: 18.4035 
 
 Surface and Volume Properties
  Accessible surface: 622.106  Positive charged surface: 460.84  Negative charged surface: 161.266  Volume: 334.25
  Hydrophobic surface: 546.79  Hydrophilic surface: 75.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01260863
ENAMINE-ZINC02628910