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PUBCHEM-ZINC05932653

 MMsINC code: MMs03450568
Type: Neutral
Formula: C21H23N5O4
SMILES:   O=C1c2c(N(c3c1cccc3)C)c(ccc2)C(=O)NC(CCCN=C(N)N)C(O)=O
InChI:   InChI=1/C21H23N5O4/c1-26-16-10-3-2-6-12(16)18(27)13-7-4-8-14(17(13)26)19(28)25-15(20(29)30)9-5-11-24-21(22)23/h2-4,6-8,10,15H,5,9,11H2,1H3,(H,25,28)(H,29,30)(H4,22,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.446 g/mol  logS: -4.42951  SlogP: 1.2355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249782  Sterimol/B1: 3.24862  Sterimol/B2: 3.45334  Sterimol/B3: 4.6729
  Sterimol/B4: 7.41331  Sterimol/L: 19.3825 
 
 Surface and Volume Properties
  Accessible surface: 660.158  Positive charged surface: 429.685  Negative charged surface: 230.473  Volume: 374.125
  Hydrophobic surface: 379.007  Hydrophilic surface: 281.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.