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PUBCHEM-ZINC05081260

 MMsINC code: MMs03198012
Type: Neutral
Formula: C22H34N2
SMILES:   N1(CCN(CC1)C\C=C/c1ccccc1)CC(CCC=C(C)C)C
InChI:   InChI=1/C22H34N2/c1-20(2)9-7-10-21(3)19-24-17-15-23(16-18-24)14-8-13-22-11-5-4-6-12-22/h4-6,8-9,11-13,21H,7,10,14-19H2,1-3H3/b13-8-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.528 g/mol  logS: -4.39349  SlogP: 4.6999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680417  Sterimol/B1: 2.72143  Sterimol/B2: 3.5603  Sterimol/B3: 5.05891
  Sterimol/B4: 6.10315  Sterimol/L: 19.7758 
 
 Surface and Volume Properties
  Accessible surface: 667.647  Positive charged surface: 488.603  Negative charged surface: 179.045  Volume: 374.5
  Hydrophobic surface: 624  Hydrophilic surface: 43.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03198013
PUBCHEM-ZINC05081260