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ASINEX-ZINC00633301

 MMsINC code: MMs00143800
Type: Neutral
Formula: C19H25N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)COC(C)C)NCc1ccccc1)C
InChI:   InChI=1/C19H25N5O4/c1-12(2)28-11-14(25)10-24-15-16(23(3)19(27)22-17(15)26)21-18(24)20-9-13-7-5-4-6-8-13/h4-8,12,14,25H,9-11H2,1-3H3,(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)=12.2129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.44 g/mol  logS: -3.55494  SlogP: 2.1135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08474  Sterimol/B1: 3.32926  Sterimol/B2: 3.82591  Sterimol/B3: 7.77235
  Sterimol/B4: 8.27234  Sterimol/L: 14.5722 
 
 Surface and Volume Properties
  Accessible surface: 681.288  Positive charged surface: 472.823  Negative charged surface: 208.465  Volume: 368.125
  Hydrophobic surface: 462.986  Hydrophilic surface: 218.302
 
 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.