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PUBCHEM-ZINC06022851

 MMsINC code: MMs03498150
Type: Neutral
Formula: C23H31N3O4
SMILES:   O1CC(CC1)CNCCCN(C(=O)c1c2ncccc2ccc1)C(OC(C)(C)C)=O
InChI:   InChI=1/C23H31N3O4/c1-23(2,3)30-22(28)26(13-6-11-24-15-17-10-14-29-16-17)21(27)19-9-4-7-18-8-5-12-25-20(18)19/h4-5,7-9,12,17,24H,6,10-11,13-16H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -3.99761  SlogP: 3.6283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506116  Sterimol/B1: 2.24288  Sterimol/B2: 2.83656  Sterimol/B3: 4.91455
  Sterimol/B4: 11.829  Sterimol/L: 18.1017 
 
 Surface and Volume Properties
  Accessible surface: 729.854  Positive charged surface: 540.162  Negative charged surface: 184.034  Volume: 408.875
  Hydrophobic surface: 601.025  Hydrophilic surface: 128.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03498151
PUBCHEM-ZINC06022851