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CHEMDIV-ZINC06752580

 MMsINC code: MMs01015782
Type: Neutral
Formula: C26H33N3O
SMILES:   O=C(NCCc1nc2c(n1Cc1c(cc(cc1C)C)C)cccc2)C1CCCCC1
InChI:   InChI=1/C26H33N3O/c1-18-15-19(2)22(20(3)16-18)17-29-24-12-8-7-11-23(24)28-25(29)13-14-27-26(30)21-9-5-4-6-10-21/h7-8,11-12,15-16,21H,4-6,9-10,13-14,17H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.57 g/mol  logS: -6.78219  SlogP: 5.51523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506914  Sterimol/B1: 2.22403  Sterimol/B2: 2.25622  Sterimol/B3: 4.93709
  Sterimol/B4: 11.2807  Sterimol/L: 17.3971 
 
 Surface and Volume Properties
  Accessible surface: 701.207  Positive charged surface: 477.108  Negative charged surface: 224.099  Volume: 418.625
  Hydrophobic surface: 634.73  Hydrophilic surface: 66.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.