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CHEMBRIDGE-ZINC04867338

 MMsINC code: MMs00805748
Type: Neutral
Formula: C22H23N5O2
SMILES:   O1CCCC1CN1C=Nc2n(c3nc4c(nc3c2C1=O)cccc4)C1CCCC1
InChI:   InChI=1/C22H23N5O2/c28-22-18-19-21(25-17-10-4-3-9-16(17)24-19)27(14-6-1-2-7-14)20(18)23-13-26(22)12-15-8-5-11-29-15/h3-4,9-10,13-15H,1-2,5-8,11-12H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.459 g/mol  logS: -5.10547  SlogP: 4.0897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558812  Sterimol/B1: 2.50682  Sterimol/B2: 3.62923  Sterimol/B3: 3.85104
  Sterimol/B4: 9.67993  Sterimol/L: 17.237 
 
 Surface and Volume Properties
  Accessible surface: 635.24  Positive charged surface: 449.898  Negative charged surface: 185.342  Volume: 366.625
  Hydrophobic surface: 539.667  Hydrophilic surface: 95.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.