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ENAMINE-ZINC05477322

 MMsINC code: MMs01616743
Type: Neutral
Formula: C18H29NO2
SMILES:   O(CC(O)CN1C(CCCC1C)C)c1ccc(cc1)CC
InChI:   InChI=1/C18H29NO2/c1-4-16-8-10-18(11-9-16)21-13-17(20)12-19-14(2)6-5-7-15(19)3/h8-11,14-15,17,20H,4-7,12-13H2,1-3H3/t14-,15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -3.52832  SlogP: 3.25157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493626  Sterimol/B1: 3.48466  Sterimol/B2: 3.83346  Sterimol/B3: 3.88552
  Sterimol/B4: 4.98433  Sterimol/L: 18.5268 
 
 Surface and Volume Properties
  Accessible surface: 585.524  Positive charged surface: 411.808  Negative charged surface: 173.716  Volume: 315.25
  Hydrophobic surface: 481.355  Hydrophilic surface: 104.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01616744
ENAMINE-ZINC05477322