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CHEMDIV-ZINC06724980

 MMsINC code: MMs01002049
Type: Neutral
Formula: C20H27N5O5
SMILES:   o1c2ncnc(N3CCOCC3)c2c(C(=O)NC2CCN(CC2)C(OCC)=O)c1C
InChI:   InChI=1/C20H27N5O5/c1-3-29-20(27)25-6-4-14(5-7-25)23-18(26)15-13(2)30-19-16(15)17(21-12-22-19)24-8-10-28-11-9-24/h12,14H,3-11H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=80.7207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.466 g/mol  logS: -4.51023  SlogP: 1.71852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644608  Sterimol/B1: 3.61031  Sterimol/B2: 3.72504  Sterimol/B3: 5.983
  Sterimol/B4: 6.20135  Sterimol/L: 19.2799 
 
 Surface and Volume Properties
  Accessible surface: 665.24  Positive charged surface: 510.318  Negative charged surface: 151.089  Volume: 387.625
  Hydrophobic surface: 473.588  Hydrophilic surface: 191.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.