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PUBCHEM-ZINC05762713

 MMsINC code: MMs03376120
Type: Neutral
Formula: C26H37NO
SMILES:   OC(C(CN(C(CC1CCCCC1)C)C)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H37NO/c1-21(20-27(3)22(2)19-23-13-7-4-8-14-23)26(28,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h5-6,9-12,15-18,21-23,28H,4,7-8,13-14,19-20H2,1-3H3/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.588 g/mol  logS: -6.55548  SlogP: 6.1608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14946  Sterimol/B1: 2.45229  Sterimol/B2: 3.96049  Sterimol/B3: 4.42737
  Sterimol/B4: 9.08419  Sterimol/L: 14.9671 
 
 Surface and Volume Properties
  Accessible surface: 654.826  Positive charged surface: 449.065  Negative charged surface: 205.761  Volume: 419
  Hydrophobic surface: 602.161  Hydrophilic surface: 52.665
 
 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


MMs03376121
PUBCHEM-ZINC05762713