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IBS-ZINC04733291

 MMsINC code: MMs01890749
Type: Neutral
Formula: C22H31N5O4
SMILES:   O=C\1N(CCCCCCNC(=O)N)C(=O)NC(=O)/C/1=C/c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C22H31N5O4/c1-3-26(4-2)17-11-9-16(10-12-17)15-18-19(28)25-22(31)27(20(18)29)14-8-6-5-7-13-24-21(23)30/h9-12,15H,3-8,13-14H2,1-2H3,(H3,23,24,30)(H,25,28,31)/b18-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.521 g/mol  logS: -4.2138  SlogP: 2.2233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786306  Sterimol/B1: 2.50576  Sterimol/B2: 3.55302  Sterimol/B3: 6.50005
  Sterimol/B4: 9.99847  Sterimol/L: 19.2935 
 
 Surface and Volume Properties
  Accessible surface: 762.85  Positive charged surface: 545.343  Negative charged surface: 217.507  Volume: 417
  Hydrophobic surface: 441.248  Hydrophilic surface: 321.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.