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NCID-ZINC01729532

 MMsINC code: MMs02352636
Type: Neutral
Formula: C26H37NO
SMILES:   Oc1c(cc(cc1CN(CC)CC)C1CC(CC(C1)C)(C)C)-c1ccccc1
InChI:   InChI=1/C26H37NO/c1-6-27(7-2)18-23-14-21(22-13-19(3)16-26(4,5)17-22)15-24(25(23)28)20-11-9-8-10-12-20/h8-12,14-15,19,22,28H,6-7,13,16-18H2,1-5H3/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.588 g/mol  logS: -8.46882  SlogP: 7.0972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131702  Sterimol/B1: 3.56833  Sterimol/B2: 3.81934  Sterimol/B3: 4.69402
  Sterimol/B4: 10.6748  Sterimol/L: 16.2245 
 
 Surface and Volume Properties
  Accessible surface: 698.991  Positive charged surface: 487.819  Negative charged surface: 207.006  Volume: 421.75
  Hydrophobic surface: 576.406  Hydrophilic surface: 122.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02352637
NCID-ZINC01729532