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PUBCHEM-ZINC04238212

 MMsINC code: MMs03105900
Type: Neutral
Formula: C24H23N5O3
SMILES:   O1CCCC1CN1c2nc(ncc2N=C(c2ccccc2)C1=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C24H23N5O3/c1-31-18-10-5-9-17(13-18)26-24-25-14-20-22(28-24)29(15-19-11-6-12-32-19)23(30)21(27-20)16-7-3-2-4-8-16/h2-5,7-10,13-14,19H,6,11-12,15H2,1H3,(H,25,26,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.48 g/mol  logS: -6.03494  SlogP: 3.8752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06526  Sterimol/B1: 2.94798  Sterimol/B2: 3.37641  Sterimol/B3: 5.01827
  Sterimol/B4: 10.4633  Sterimol/L: 17.9674 
 
 Surface and Volume Properties
  Accessible surface: 712.896  Positive charged surface: 513.984  Negative charged surface: 198.912  Volume: 403.5
  Hydrophobic surface: 631.765  Hydrophilic surface: 81.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.