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SIAL-ZINC05313416

 MMsINC code: MMs03928646
Type: Neutral
Formula: C19H24N6O5
SMILES:   Oc1ccccc1\C=N/Nc1nc2N(C)C(=O)NC(=O)c2n1CC(O)COC(C)C
InChI:   InChI=1/C19H24N6O5/c1-11(2)30-10-13(26)9-25-15-16(24(3)19(29)22-17(15)28)21-18(25)23-20-8-12-6-4-5-7-14(12)27/h4-8,11,13,26-27H,9-10H2,1-3H3,(H,21,23)(H,22,28,29)/b20-8-/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.438 g/mol  logS: -3.25066  SlogP: 1.3866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562302  Sterimol/B1: 2.02115  Sterimol/B2: 3.2015  Sterimol/B3: 3.79284
  Sterimol/B4: 12.042  Sterimol/L: 15.8813 
 
 Surface and Volume Properties
  Accessible surface: 656.209  Positive charged surface: 448.058  Negative charged surface: 208.151  Volume: 380
  Hydrophobic surface: 364.452  Hydrophilic surface: 291.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.