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CHEMDIV-ZINC04884745

 MMsINC code: MMs00960981
Type: Neutral
Formula: C24H25N5O
SMILES:   O=C(Nc1ncc(cc1)C)CCC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C
InChI:   InChI=1/C24H25N5O/c1-15-10-12-21(25-14-15)27-22(30)13-11-20-16(2)26-24-23(19-8-6-5-7-9-19)17(3)28-29(24)18(20)4/h5-10,12,14H,11,13H2,1-4H3,(H,25,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.498 g/mol  logS: -4.93998  SlogP: 5.31784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452901  Sterimol/B1: 3.17528  Sterimol/B2: 4.39871  Sterimol/B3: 4.42032
  Sterimol/B4: 5.35354  Sterimol/L: 21.6743 
 
 Surface and Volume Properties
  Accessible surface: 721.505  Positive charged surface: 450.228  Negative charged surface: 271.277  Volume: 399.625
  Hydrophobic surface: 638.623  Hydrophilic surface: 82.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.