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NCID-ZINC04416273

 MMsINC code: MMs02386110
Type: Neutral
Formula: C22H31NO2
SMILES:   O(C(=O)C(C1CCCC=C1)c1ccccc1)CCN1CCC(C)C1C
InChI:   InChI=1/C22H31NO2/c1-17-13-14-23(18(17)2)15-16-25-22(24)21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3,5-7,9-11,17-18,20-21H,4,8,12-16H2,1-2H3/t17-,18+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -4.31884  SlogP: 4.4  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122064  Sterimol/B1: 1.99935  Sterimol/B2: 5.13126  Sterimol/B3: 6.58689
  Sterimol/B4: 7.16007  Sterimol/L: 15.645 
 
 Surface and Volume Properties
  Accessible surface: 647.875  Positive charged surface: 470.078  Negative charged surface: 177.797  Volume: 363.75
  Hydrophobic surface: 566.321  Hydrophilic surface: 81.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02386111
NCID-ZINC04416273