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IBS-ZINC01242793

 MMsINC code: MMs01763301
Type: Neutral
Formula: C23H22Cl2N6O4
SMILES:   Clc1cc(ccc1Cl)CN/1C2=C(N\C\1=N\N=C\c1ccc(OC)cc1OC)N(C)C(=O)N
(C)C2=O
InChI:   InChI=1/C23H22Cl2N6O4/c1-29-20-19(21(32)30(2)23(29)33)31(12-13-5-8-16(24)17(25)9-13)22(27-20)28-26-11-14-6-7-15(34-3)10-18(14)35-4/h5-11H,12H2,1-4H3,(H,27,28)/b26-11+

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Potential Energy
Epot(MMFF94)=110.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.373 g/mol  logS: -6.11717  SlogP: 3.7652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470764  Sterimol/B1: 2.45655  Sterimol/B2: 4.26273  Sterimol/B3: 4.40997
  Sterimol/B4: 11.4528  Sterimol/L: 19.3449 
 
 Surface and Volume Properties
  Accessible surface: 760.765  Positive charged surface: 500.974  Negative charged surface: 259.79  Volume: 444.25
  Hydrophobic surface: 635.307  Hydrophilic surface: 125.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.