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PUBCHEM-ZINC06389365

 MMsINC code: MMs03701813
Type: Neutral
Formula: C21H26N4O4
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)C(NC(=O)Cc1ccncc1)CO
InChI:   InChI=1/C21H26N4O4/c1-29-19-5-3-2-4-18(19)24-10-12-25(13-11-24)21(28)17(15-26)23-20(27)14-16-6-8-22-9-7-16/h2-9,17,26H,10-15H2,1H3,(H,23,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -2.11935  SlogP: 0.45857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624553  Sterimol/B1: 2.33999  Sterimol/B2: 4.84534  Sterimol/B3: 5.47694
  Sterimol/B4: 6.52047  Sterimol/L: 19.2128 
 
 Surface and Volume Properties
  Accessible surface: 694.48  Positive charged surface: 535.848  Negative charged surface: 158.633  Volume: 381.25
  Hydrophobic surface: 560.223  Hydrophilic surface: 134.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.