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ENAMINE-ZINC06558891

 MMsINC code: MMs01673727
Type: Neutral
Formula: C19H31NO
SMILES:   O(C)c1ccc(cc1)CCNCCC(CCC=C(C)C)C
InChI:   InChI=1/C19H31NO/c1-16(2)6-5-7-17(3)12-14-20-15-13-18-8-10-19(21-4)11-9-18/h6,8-11,17,20H,5,7,12-15H2,1-4H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.463 g/mol  logS: -4.65051  SlogP: 4.59987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335044  Sterimol/B1: 2.15531  Sterimol/B2: 3.16513  Sterimol/B3: 4.34262
  Sterimol/B4: 6.08653  Sterimol/L: 22.2454 
 
 Surface and Volume Properties
  Accessible surface: 642.643  Positive charged surface: 477.596  Negative charged surface: 165.047  Volume: 334.875
  Hydrophobic surface: 583.083  Hydrophilic surface: 59.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01673728
ENAMINE-ZINC06558891