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IBS-ZINC06664818

 MMsINC code: MMs01963899
Type: Neutral
Formula: C21H27N5O3
SMILES:   O(CC)c1ccccc1C(=O)NCC(=O)N1CCC2(NCCc3[nH]cnc23)CC1
InChI:   InChI=1/C21H27N5O3/c1-2-29-17-6-4-3-5-15(17)20(28)22-13-18(27)26-11-8-21(9-12-26)19-16(7-10-25-21)23-14-24-19/h3-6,14,25H,2,7-13H2,1H3,(H,22,28)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -3.15633  SlogP: 1.51327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504705  Sterimol/B1: 2.04125  Sterimol/B2: 4.212  Sterimol/B3: 5.14409
  Sterimol/B4: 8.91288  Sterimol/L: 18.7995 
 
 Surface and Volume Properties
  Accessible surface: 683.685  Positive charged surface: 519.436  Negative charged surface: 164.25  Volume: 380.875
  Hydrophobic surface: 533.528  Hydrophilic surface: 150.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01963900
IBS-ZINC06664818