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CHEMDIV-ZINC05150748

 MMsINC code: MMs00992975
Type: Neutral
Formula: C26H32N4O
SMILES:   O=C(NCCC=1CCCCC=1)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C
InChI:   InChI=1/C26H32N4O/c1-18-23(14-15-24(31)27-17-16-21-10-6-4-7-11-21)19(2)28-26-25(18)20(3)29-30(26)22-12-8-5-9-13-22/h5,8-10,12-13H,4,6-7,11,14-17H2,1-3H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.569 g/mol  logS: -6.52196  SlogP: 5.28503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316692  Sterimol/B1: 2.67312  Sterimol/B2: 3.15949  Sterimol/B3: 4.76118
  Sterimol/B4: 7.68894  Sterimol/L: 22.8932 
 
 Surface and Volume Properties
  Accessible surface: 762.003  Positive charged surface: 502.323  Negative charged surface: 253.622  Volume: 432.75
  Hydrophobic surface: 690.025  Hydrophilic surface: 71.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.