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CHEMDIV-ZINC06733146

 MMsINC code: MMs01004669
Type: Neutral
Formula: C20H23N5O3
SMILES:   O=C1N(C2CCCCCC2)C(=O)Nc2nc3cc(NC(=O)C)c(cc3nc12)C
InChI:   InChI=1/C20H23N5O3/c1-11-9-15-16(10-14(11)21-12(2)26)23-18-17(22-15)19(27)25(20(28)24-18)13-7-5-3-4-6-8-13/h9-10,13H,3-8H2,1-2H3,(H,21,26)(H,23,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.436 g/mol  logS: -3.95157  SlogP: 3.60712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351446  Sterimol/B1: 2.36007  Sterimol/B2: 3.93076  Sterimol/B3: 3.94801
  Sterimol/B4: 6.85972  Sterimol/L: 19.4393 
 
 Surface and Volume Properties
  Accessible surface: 624.917  Positive charged surface: 414.858  Negative charged surface: 210.059  Volume: 351.875
  Hydrophobic surface: 436.045  Hydrophilic surface: 188.872
 
 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.