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NANOSIN-ZINC01511483

 MMsINC code: MMs02197010
Type: Neutral
Formula: C22H24Cl2N4O5
SMILES:   Clc1cc(N2C(N(O)C(=O)Nc3cc(Cl)ccc3)C(N(C(C(OC)=O)C)C2=O)(C)C)
ccc1
InChI:   InChI=1/C22H24Cl2N4O5/c1-13(18(29)33-4)27-21(31)26(17-10-6-8-15(24)12-17)19(22(27,2)3)28(32)20(30)25-16-9-5-7-14(23)11-16/h5-13,19,32H,1-4H3,(H,25,30)/t13-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=137.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.363 g/mol  logS: -5.7452  SlogP: 4.8249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15544  Sterimol/B1: 3.00241  Sterimol/B2: 4.75079  Sterimol/B3: 6.62739
  Sterimol/B4: 6.72363  Sterimol/L: 18.3572 
 
 Surface and Volume Properties
  Accessible surface: 731.234  Positive charged surface: 389.114  Negative charged surface: 342.12  Volume: 433
  Hydrophobic surface: 597.612  Hydrophilic surface: 133.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.