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NCID-ZINC04972676

 MMsINC code: MMs02421425
Type: Neutral
Formula: C18H22N4O6
SMILES:   OC1c2n(c3c(C(=O)/C(=N\CC)/C(C)C3=O)c2COC(=O)N)CC1NC(=O)C
InChI:   InChI=1/C18H22N4O6/c1-4-20-12-7(2)15(24)14-11(17(12)26)9(6-28-18(19)27)13-16(25)10(5-22(13)14)21-8(3)23/h7,10,16,25H,4-6H2,1-3H3,(H2,19,27)(H,21,23)/b20-12-/t7-,10-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=56.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.396 g/mol  logS: -2.05236  SlogP: 0.7394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171529  Sterimol/B1: 3.94892  Sterimol/B2: 4.7733  Sterimol/B3: 5.08455
  Sterimol/B4: 7.39621  Sterimol/L: 16.4607 
 
 Surface and Volume Properties
  Accessible surface: 652.122  Positive charged surface: 429.968  Negative charged surface: 222.154  Volume: 348.375
  Hydrophobic surface: 327.514  Hydrophilic surface: 324.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.