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PUBCHEM-ZINC00607250

 MMsINC code: MMs02711617
Type: Neutral
Formula: C24H31N3O3
SMILES:   Oc1c(cc(cc1C(C)(C)C)-c1nn(c2ncccc12)CCOC(=O)C)C(C)(C)C
InChI:   InChI=1/C24H31N3O3/c1-15(28)30-12-11-27-22-17(9-8-10-25-22)20(26-27)16-13-18(23(2,3)4)21(29)19(14-16)24(5,6)7/h8-10,13-14,29H,11-12H2,1-7H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -7.40155  SlogP: 5.2284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118653  Sterimol/B1: 2.9407  Sterimol/B2: 4.54567  Sterimol/B3: 5.76709
  Sterimol/B4: 7.8889  Sterimol/L: 17.3517 
 
 Surface and Volume Properties
  Accessible surface: 713.644  Positive charged surface: 483.876  Negative charged surface: 224.906  Volume: 413.875
  Hydrophobic surface: 533.219  Hydrophilic surface: 180.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.