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PUBCHEM-ZINC04570901

 MMsINC code: MMs03135888
Type: Neutral
Formula: C21H26N4O4
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)CCN(C(=O)c1nccnc1)C1CC1
InChI:   InChI=1/C21H26N4O4/c1-28-18-6-3-15(13-19(18)29-2)7-9-24-20(26)8-12-25(16-4-5-16)21(27)17-14-22-10-11-23-17/h3,6,10-11,13-14,16H,4-5,7-9,12H2,1-2H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -1.59866  SlogP: 1.84737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281349  Sterimol/B1: 2.42103  Sterimol/B2: 3.26633  Sterimol/B3: 4.1911
  Sterimol/B4: 8.07493  Sterimol/L: 19.8566 
 
 Surface and Volume Properties
  Accessible surface: 697.384  Positive charged surface: 548.809  Negative charged surface: 148.575  Volume: 386.875
  Hydrophobic surface: 557.953  Hydrophilic surface: 139.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.