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ASINEX-ZINC04386247

 MMsINC code: MMs00330917
Type: Neutral
Formula: C22H29N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NC1CCCCC1)N(C)C(=O)NC2=O)c1ccc(cc1)C
InChI:   InChI=1/C22H29N5O4/c1-14-8-10-17(11-9-14)31-13-16(28)12-27-18-19(26(2)22(30)25-20(18)29)24-21(27)23-15-6-4-3-5-7-15/h8-11,15-16,28H,3-7,12-13H2,1-2H3,(H,23,24)(H,25,29,30)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.505 g/mol  logS: -4.77976  SlogP: 2.94202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525696  Sterimol/B1: 3.27047  Sterimol/B2: 4.3472  Sterimol/B3: 5.45931
  Sterimol/B4: 8.46832  Sterimol/L: 18.127 
 
 Surface and Volume Properties
  Accessible surface: 726.737  Positive charged surface: 519.489  Negative charged surface: 207.248  Volume: 406.625
  Hydrophobic surface: 563.526  Hydrophilic surface: 163.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.