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IBS-ZINC02404060

 MMsINC code: MMs01852856
Type: Neutral
Formula: C21H23N5O2
SMILES:   O1CCCC1Cn1c2N=CN(C(CC)C)C(=O)c2c2nc3c(nc12)cccc3
InChI:   InChI=1/C21H23N5O2/c1-3-13(2)26-12-22-19-17(21(26)27)18-20(25(19)11-14-7-6-10-28-14)24-16-9-5-4-8-15(16)23-18/h4-5,8-9,12-14H,3,6-7,10-11H2,1-2H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.448 g/mol  logS: -5.00574  SlogP: 3.944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108363  Sterimol/B1: 2.25555  Sterimol/B2: 5.53833  Sterimol/B3: 6.02589
  Sterimol/B4: 8.58568  Sterimol/L: 15.5706 
 
 Surface and Volume Properties
  Accessible surface: 644.454  Positive charged surface: 451.106  Negative charged surface: 193.348  Volume: 363.25
  Hydrophobic surface: 514.142  Hydrophilic surface: 130.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.