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ASINEX-ZINC00808434

 MMsINC code: MMs00174146
Type: Neutral
Formula: C19H23N5O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1)N1CCCCC1C)C
InChI:   InChI=1/C19H23N5O2/c1-13-8-6-7-11-23(13)18-20-16-15(17(25)21-19(26)22(16)2)24(18)12-14-9-4-3-5-10-14/h3-5,9-10,13H,6-8,11-12H2,1-2H3,(H,21,25,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.426 g/mol  logS: -4.17273  SlogP: 2.8762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227915  Sterimol/B1: 2.05425  Sterimol/B2: 3.37832  Sterimol/B3: 5.9291
  Sterimol/B4: 9.061  Sterimol/L: 13.7901 
 
 Surface and Volume Properties
  Accessible surface: 566.37  Positive charged surface: 397.343  Negative charged surface: 169.026  Volume: 339.25
  Hydrophobic surface: 421.407  Hydrophilic surface: 144.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.