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IBS-ZINC02249436

 MMsINC code: MMs01814960
Type: Neutral
Formula: C23H24N6O2
SMILES:   O(CCCNC(=O)c1c2nc3c(nc2n(\N=C\c2ccccc2C)c1N)cccc3)C
InChI:   InChI=1/C23H24N6O2/c1-15-8-3-4-9-16(15)14-26-29-21(24)19(23(30)25-12-7-13-31-2)20-22(29)28-18-11-6-5-10-17(18)27-20/h3-6,8-11,14H,7,12-13,24H2,1-2H3,(H,25,30)/b26-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.485 g/mol  logS: -5.55015  SlogP: 3.12362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704181  Sterimol/B1: 2.5179  Sterimol/B2: 3.7076  Sterimol/B3: 6.24934
  Sterimol/B4: 10.056  Sterimol/L: 19.9795 
 
 Surface and Volume Properties
  Accessible surface: 752.57  Positive charged surface: 501.848  Negative charged surface: 250.722  Volume: 402.375
  Hydrophobic surface: 607.007  Hydrophilic surface: 145.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.