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ENAMINE-ZINC07000111

 MMsINC code: MMs01717845
Type: Neutral
Formula: C22H32N4O4
SMILES:   O1CCN(CC1)C1(CCCCC1)CNC(=O)c1cc(NC(=O)C)cc(NC(=O)C)c1
InChI:   InChI=1/C22H32N4O4/c1-16(27)24-19-12-18(13-20(14-19)25-17(2)28)21(29)23-15-22(6-4-3-5-7-22)26-8-10-30-11-9-26/h12-14H,3-11,15H2,1-2H3,(H,23,29)(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -3.61042  SlogP: 2.3683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127963  Sterimol/B1: 2.56067  Sterimol/B2: 4.73205  Sterimol/B3: 5.54159
  Sterimol/B4: 8.49391  Sterimol/L: 17.0686 
 
 Surface and Volume Properties
  Accessible surface: 697.219  Positive charged surface: 504.475  Negative charged surface: 192.744  Volume: 404.625
  Hydrophobic surface: 557.632  Hydrophilic surface: 139.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs01717846
ENAMINE-ZINC07000111