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PUBCHEM-ZINC06762188

 MMsINC code: MMs03855529
Type: Neutral
Formula: C26H34N2O2
SMILES:   O(C)c1cc(ccc1)CN1CC(CCC1)C(=O)N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C26H34N2O2/c1-30-25-11-5-9-23(18-25)19-27-14-6-10-24(20-27)26(29)28-15-12-22(13-16-28)17-21-7-3-2-4-8-21/h2-5,7-9,11,18,22,24H,6,10,12-17,19-20H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.57 g/mol  logS: -4.45368  SlogP: 4.65487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639626  Sterimol/B1: 2.44837  Sterimol/B2: 2.95002  Sterimol/B3: 5.7855
  Sterimol/B4: 8.34905  Sterimol/L: 19.8791 
 
 Surface and Volume Properties
  Accessible surface: 730.262  Positive charged surface: 529.221  Negative charged surface: 201.041  Volume: 424.5
  Hydrophobic surface: 686.336  Hydrophilic surface: 43.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03855530
PUBCHEM-ZINC06762188