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NCID-ZINC01558299

 MMsINC code: MMs02221308
Type: Neutral
Formula: C21H31N5O4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(C)C)C(=O)NN
InChI:   InChI=1/C21H31N5O4/c1-12(2)17(19(28)26-22)25-18(27)16(24-20(29)30-21(3,4)5)10-13-11-23-15-9-7-6-8-14(13)15/h6-9,11-12,16-17,23H,10,22H2,1-5H3,(H,24,29)(H,25,27)(H,26,28)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.51 g/mol  logS: -4.10264  SlogP: 1.73437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132291  Sterimol/B1: 2.42935  Sterimol/B2: 6.4071  Sterimol/B3: 6.5097
  Sterimol/B4: 8.6207  Sterimol/L: 14.9803 
 
 Surface and Volume Properties
  Accessible surface: 706.873  Positive charged surface: 463.729  Negative charged surface: 239.397  Volume: 408.25
  Hydrophobic surface: 419.039  Hydrophilic surface: 287.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.