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NCID-ZINC05124790

 MMsINC code: MMs02443933
Type: Neutral
Formula: C25H25N3O7
SMILES:   O1C(COC(=O)c2ccc(cc2)C)C(OC(=O)c2ccc(cc2)C)CC1N1C=NC(OC)=NC1
=O
InChI:   InChI=1/C25H25N3O7/c1-15-4-8-17(9-5-15)22(29)33-13-20-19(35-23(30)18-10-6-16(2)7-11-18)12-21(34-20)28-14-26-24(32-3)27-25(28)31/h4-11,14,19-21H,12-13H2,1-3H3/t19-,20+,21-/m1/s1

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Potential Energy
Epot(MMFF94)=53.9413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.489 g/mol  logS: -6.47314  SlogP: 3.26714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117325  Sterimol/B1: 2.82591  Sterimol/B2: 3.00164  Sterimol/B3: 5.73104
  Sterimol/B4: 13.0953  Sterimol/L: 20.0402 
 
 Surface and Volume Properties
  Accessible surface: 816.925  Positive charged surface: 518.416  Negative charged surface: 298.509  Volume: 441.125
  Hydrophobic surface: 634.044  Hydrophilic surface: 182.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.