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IBS-ZINC02237904

 MMsINC code: MMs01812358
Type: Neutral
Formula: C21H28N4O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCCOC)c3oc1nc2C(C)C
InChI:   InChI=1/C21H28N4O3/c1-12(2)16-14-10-27-21(3,4)9-13(14)15-17-18(28-20(15)25-16)19(24-11-23-17)22-7-6-8-26-5/h11-12H,6-10H2,1-5H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -5.17846  SlogP: 4.46047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327217  Sterimol/B1: 2.32706  Sterimol/B2: 2.49228  Sterimol/B3: 4.9095
  Sterimol/B4: 9.40392  Sterimol/L: 19.3829 
 
 Surface and Volume Properties
  Accessible surface: 691.131  Positive charged surface: 554.659  Negative charged surface: 130.662  Volume: 376
  Hydrophobic surface: 472.718  Hydrophilic surface: 218.413
 
 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.