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CHEMBLOCK-ZINC04185112

 MMsINC code: MMs00545791
Type: Neutral
Formula: C26H27NO
SMILES:   O1C(c2c(NC1C1CCCCC1)cccc2)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H27NO/c1-4-12-20(13-5-1)25-27-24-19-11-10-18-23(24)26(28-25,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h2-3,6-11,14-20,25,27H,1,4-5,12-13H2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.508 g/mol  logS: -7.03728  SlogP: 6.6385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344804  Sterimol/B1: 2.45916  Sterimol/B2: 3.11909  Sterimol/B3: 8.18231
  Sterimol/B4: 9.53364  Sterimol/L: 14.6086 
 
 Surface and Volume Properties
  Accessible surface: 627.767  Positive charged surface: 394.888  Negative charged surface: 232.879  Volume: 382.625
  Hydrophobic surface: 622.584  Hydrophilic surface: 5.1830000000001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.