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CHEMDIV-ZINC06733127

 MMsINC code: MMs01004650
Type: Neutral
Formula: C21H27N5O3
SMILES:   O=C1N(CCCC)C(=O)Nc2nc3cc(NC(=O)CCCCCC)ccc3nc12
InChI:   InChI=1/C21H27N5O3/c1-3-5-7-8-9-17(27)22-14-10-11-15-16(13-14)24-19-18(23-15)20(28)26(12-6-4-2)21(29)25-19/h10-11,13H,3-9,12H2,1-2H3,(H,22,27)(H,24,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -5.11159  SlogP: 4.3265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151769  Sterimol/B1: 2.37087  Sterimol/B2: 2.96771  Sterimol/B3: 3.77038
  Sterimol/B4: 8.00922  Sterimol/L: 24.9808 
 
 Surface and Volume Properties
  Accessible surface: 731.016  Positive charged surface: 518.519  Negative charged surface: 212.497  Volume: 384.625
  Hydrophobic surface: 481.188  Hydrophilic surface: 249.828
 
 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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Ions/Tautomers related molecules: no related molecules available.