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CHEMDIV-ZINC03665911

 MMsINC code: MMs00916197
Type: Neutral
Formula: C22H28N4O4
SMILES:   O(C)c1cc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCCN(CC)CC)ccc1
InChI:   InChI=1/C22H28N4O4/c1-4-25(5-2)14-13-23-20(27)22(29)18-11-6-7-12-19(18)24-21(28)26(22)16-9-8-10-17(15-16)30-3/h6-12,15,29H,4-5,13-14H2,1-3H3,(H,23,27)(H,24,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -3.89714  SlogP: 2.6619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139998  Sterimol/B1: 3.25708  Sterimol/B2: 4.97636  Sterimol/B3: 5.3914
  Sterimol/B4: 10.179  Sterimol/L: 14.0435 
 
 Surface and Volume Properties
  Accessible surface: 698.141  Positive charged surface: 473.652  Negative charged surface: 224.489  Volume: 398.25
  Hydrophobic surface: 535.658  Hydrophilic surface: 162.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00916198
CHEMDIV-ZINC03665911