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IBS-ZINC02240963

 MMsINC code: MMs01813203
Type: Neutral
Formula: C21H28N4O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(N(CCO)C)c3oc1nc2CC(C)C
InChI:   InChI=1/C21H28N4O3/c1-12(2)8-15-14-10-27-21(3,4)9-13(14)16-17-18(28-20(16)24-15)19(23-11-22-17)25(5)6-7-26/h11-12,26H,6-10H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -5.59113  SlogP: 3.51564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604515  Sterimol/B1: 2.51702  Sterimol/B2: 2.54126  Sterimol/B3: 4.64124
  Sterimol/B4: 9.77169  Sterimol/L: 16.4425 
 
 Surface and Volume Properties
  Accessible surface: 646.916  Positive charged surface: 505.129  Negative charged surface: 136.616  Volume: 373
  Hydrophobic surface: 414.527  Hydrophilic surface: 232.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.