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IBS-ZINC02210276

 MMsINC code: MMs01803830
Type: Neutral
Formula: C23H32N4O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCCOC(C)C)c3oc1nc2C(C)C
InChI:   InChI=1/C23H32N4O3/c1-13(2)18-16-11-29-23(5,6)10-15(16)17-19-20(30-22(17)27-18)21(26-12-25-19)24-8-7-9-28-14(3)4/h12-14H,7-11H2,1-6H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=86.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -5.83288  SlogP: 5.23907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298404  Sterimol/B1: 2.3224  Sterimol/B2: 2.55029  Sterimol/B3: 4.9132
  Sterimol/B4: 9.34719  Sterimol/L: 20.8171 
 
 Surface and Volume Properties
  Accessible surface: 747.241  Positive charged surface: 571.808  Negative charged surface: 169.897  Volume: 411.875
  Hydrophobic surface: 488.476  Hydrophilic surface: 258.765
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.