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IBS-ZINC06664415

 MMsINC code: MMs01963644
Type: Neutral
Formula: C20H23N5O
SMILES:   O(CCC(C)C)c1ccc(cc1)C1n2c3c(nc2NC(=N1)N)cccc3
InChI:   InChI=1/C20H23N5O/c1-13(2)11-12-26-15-9-7-14(8-10-15)18-23-19(21)24-20-22-16-5-3-4-6-17(16)25(18)20/h3-10,13,18H,11-12H2,1-2H3,(H3,21,22,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.438 g/mol  logS: -5.95167  SlogP: 3.8438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104581  Sterimol/B1: 4.14616  Sterimol/B2: 4.45061  Sterimol/B3: 5.37684
  Sterimol/B4: 6.73966  Sterimol/L: 16.5267 
 
 Surface and Volume Properties
  Accessible surface: 626.18  Positive charged surface: 410.833  Negative charged surface: 215.347  Volume: 346.125
  Hydrophobic surface: 431.119  Hydrophilic surface: 195.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.