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AURORAFEINCHEMIE-ZINC04083926

 MMsINC code: MMs00467613
Type: Neutral
Formula: C26H37NO
SMILES:   Oc1ccccc1\C=N\C1CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C
InChI:   InChI=1/C26H37NO/c1-25-15-6-5-8-19(25)10-11-20-21-12-13-24(26(21,2)16-14-22(20)25)27-17-18-7-3-4-9-23(18)28/h3-4,7,9,17,19-22,24,28H,5-6,8,10-16H2,1-2H3/b27-17+/t19-,20-,21-,22-,24-,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.588 g/mol  logS: -8.35979  SlogP: 6.6125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112178  Sterimol/B1: 2.17019  Sterimol/B2: 3.94242  Sterimol/B3: 5.67951
  Sterimol/B4: 6.0027  Sterimol/L: 17.7777 
 
 Surface and Volume Properties
  Accessible surface: 629.33  Positive charged surface: 456.688  Negative charged surface: 172.643  Volume: 402.75
  Hydrophobic surface: 568.169  Hydrophilic surface: 61.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.