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PUBCHEM-ZINC04561702

 MMsINC code: MMs03134387
Type: Neutral
Formula: C26H35NO
SMILES:   O(CCCC)c1ccc(cc1)\C=C\c1nc2CCC(Cc2cc1)CCCCC
InChI:   InChI=1/C26H35NO/c1-3-5-7-8-22-12-18-26-23(20-22)13-15-24(27-26)14-9-21-10-16-25(17-11-21)28-19-6-4-2/h9-11,13-17,22H,3-8,12,18-20H2,1-2H3/b14-9+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.572 g/mol  logS: -7.28643  SlogP: 7.11604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0096904  Sterimol/B1: 2.65327  Sterimol/B2: 2.87793  Sterimol/B3: 3.6394
  Sterimol/B4: 5.89093  Sterimol/L: 26.8882 
 
 Surface and Volume Properties
  Accessible surface: 773.031  Positive charged surface: 547.619  Negative charged surface: 225.413  Volume: 422
  Hydrophobic surface: 709.753  Hydrophilic surface: 63.278
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.