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IBS-ZINC02232739

 MMsINC code: MMs01810879
Type: Neutral
Formula: C19H24N4O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCCOC)c3oc1nc2C
InChI:   InChI=1/C19H24N4O3/c1-11-13-9-25-19(2,3)8-12(13)14-15-16(26-18(14)23-11)17(22-10-21-15)20-6-5-7-24-4/h10H,5-9H2,1-4H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.426 g/mol  logS: -4.77492  SlogP: 3.64549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215972  Sterimol/B1: 2.31455  Sterimol/B2: 2.85733  Sterimol/B3: 3.61828
  Sterimol/B4: 8.83957  Sterimol/L: 19.7469 
 
 Surface and Volume Properties
  Accessible surface: 631.704  Positive charged surface: 503.629  Negative charged surface: 123.062  Volume: 341.875
  Hydrophobic surface: 446.78  Hydrophilic surface: 184.924
 
 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.