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ASINEX-ZINC04318016

 MMsINC code: MMs00325434
Type: Neutral
Formula: C19H23N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)COCC=C)NCc1ccccc1)C
InChI:   InChI=1/C19H23N5O4/c1-3-9-28-12-14(25)11-24-15-16(23(2)19(27)22-17(15)26)21-18(24)20-10-13-7-5-4-6-8-13/h3-8,14,25H,1,9-12H2,2H3,(H,20,21)(H,22,26,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.424 g/mol  logS: -3.39675  SlogP: 1.8911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918406  Sterimol/B1: 2.57031  Sterimol/B2: 4.1985  Sterimol/B3: 4.54169
  Sterimol/B4: 11.4315  Sterimol/L: 16.493 
 
 Surface and Volume Properties
  Accessible surface: 683.25  Positive charged surface: 462.43  Negative charged surface: 220.82  Volume: 361.75
  Hydrophobic surface: 443.585  Hydrophilic surface: 239.665
 
 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.