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NCID-ZINC05596713

 MMsINC code: MMs02478660
Type: Neutral
Formula: C19H24N4O5
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C19H24N4O5/c24-12-14-16(25)17(26)18(28-14)23-7-6-15(20-19(23)27)22-10-8-21(9-11-22)13-4-2-1-3-5-13/h1-7,14,16-18,24-26H,8-12H2/t14-,16+,17+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=179.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.424 g/mol  logS: -1.73102  SlogP: -0.4046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373541  Sterimol/B1: 2.50459  Sterimol/B2: 4.3821  Sterimol/B3: 4.53727
  Sterimol/B4: 4.70767  Sterimol/L: 19.7423 
 
 Surface and Volume Properties
  Accessible surface: 637.646  Positive charged surface: 452.955  Negative charged surface: 184.691  Volume: 353.875
  Hydrophobic surface: 429.904  Hydrophilic surface: 207.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.