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IBS-ZINC02438872

 MMsINC code: MMs01864607
Type: Neutral
Formula: C24H24N6O2
SMILES:   Oc1cc(ccc1)\C=N\n1c2nc3c(nc2c(C(=O)NC2CCCCC2)c1N)cccc3
InChI:   InChI=1/C24H24N6O2/c25-22-20(24(32)27-16-8-2-1-3-9-16)21-23(29-19-12-5-4-11-18(19)28-21)30(22)26-14-15-7-6-10-17(31)13-15/h4-7,10-14,16,31H,1-3,8-9,25H2,(H,27,32)/b26-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.496 g/mol  logS: -5.84101  SlogP: 3.817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468711  Sterimol/B1: 2.48636  Sterimol/B2: 3.46661  Sterimol/B3: 4.42328
  Sterimol/B4: 11.2727  Sterimol/L: 19.0774 
 
 Surface and Volume Properties
  Accessible surface: 736.804  Positive charged surface: 473.678  Negative charged surface: 263.127  Volume: 407.75
  Hydrophobic surface: 549.774  Hydrophilic surface: 187.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.