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IBS-ZINC05025201

 MMsINC code: MMs01913338
Type: Tautomer
Formula: C21H28N4O4
SMILES:   O1CCN(CC1)CCCN\C(\CC)=C\1/C(=O)N(c2ccccc2C)C(=O)NC/1=O
InChI:   InChI=1/C21H28N4O4/c1-3-16(22-9-6-10-24-11-13-29-14-12-24)18-19(26)23-21(28)25(20(18)27)17-8-5-4-7-15(17)2/h4-5,7-8,22H,3,6,9-14H2,1-2H3,(H,23,26,28)/b18-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.479 g/mol  logS: -3.3543  SlogP: 1.55382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465565  Sterimol/B1: 2.42414  Sterimol/B2: 3.35297  Sterimol/B3: 4.51061
  Sterimol/B4: 7.1193  Sterimol/L: 20.8422 
 
 Surface and Volume Properties
  Accessible surface: 682.295  Positive charged surface: 481.162  Negative charged surface: 201.133  Volume: 382.75
  Hydrophobic surface: 529.935  Hydrophilic surface: 152.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01913337
IBS-ZINC05025201