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CHEMDIV-ZINC06809057

 MMsINC code: MMs01036563
Type: Neutral
Formula: C26H33N5O
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)CCc1c(c2c(nc1C)n(nc2C)C(C)(C)C)C
InChI:   InChI=1/C26H33N5O/c1-16-20(17(2)29-25-24(16)18(3)30-31(25)26(4,5)6)11-12-23(32)27-14-13-19-15-28-22-10-8-7-9-21(19)22/h7-10,15,28H,11-14H2,1-6H3,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.584 g/mol  logS: -5.83165  SlogP: 5.1958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298796  Sterimol/B1: 2.74033  Sterimol/B2: 3.31725  Sterimol/B3: 4.73956
  Sterimol/B4: 7.125  Sterimol/L: 22.6568 
 
 Surface and Volume Properties
  Accessible surface: 774.946  Positive charged surface: 505.92  Negative charged surface: 258.121  Volume: 448.5
  Hydrophobic surface: 621.762  Hydrophilic surface: 153.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.