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NCID-ZINC05409837

 MMsINC code: MMs02459772
Type: Neutral
Formula: C18H26N4O7
SMILES:   O1C(C)C(N(C)C)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=NC1=O)NC(=O)C
InChI:   InChI=1/C18H26N4O7/c1-9-14(21(5)6)15(28-11(3)24)16(29-12(4)25)17(27-9)22-8-7-13(19-10(2)23)20-18(22)26/h7-9,14-17H,1-6H3,(H,19,20,23,26)/t9-,14-,15+,16+,17-/m1/s1

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Potential Energy
Epot(MMFF94)=79.1376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.427 g/mol  logS: -2.02487  SlogP: 0.0087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125592  Sterimol/B1: 2.34885  Sterimol/B2: 4.18033  Sterimol/B3: 4.90143
  Sterimol/B4: 9.40655  Sterimol/L: 17.1886 
 
 Surface and Volume Properties
  Accessible surface: 655.132  Positive charged surface: 443.815  Negative charged surface: 211.317  Volume: 370.25
  Hydrophobic surface: 478.371  Hydrophilic surface: 176.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.