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PUBCHEM-ZINC02797860

 MMsINC code: MMs02929479
Type: Neutral
Formula: C21H23ClN4O3
SMILES:   Clc1cccc(OCc2oc(cc2)\C=N\c2cnn(C)c2C(=O)NCCC)c1C
InChI:   InChI=1/C21H23ClN4O3/c1-4-10-23-21(27)20-18(12-25-26(20)3)24-11-15-8-9-16(29-15)13-28-19-7-5-6-17(22)14(19)2/h5-9,11-12H,4,10,13H2,1-3H3,(H,23,27)/b24-11+

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Potential Energy
Epot(MMFF94)=74.2863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.893 g/mol  logS: -5.08523  SlogP: 5.06992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691308  Sterimol/B1: 2.21998  Sterimol/B2: 4.14106  Sterimol/B3: 4.51859
  Sterimol/B4: 11.5627  Sterimol/L: 18.1359 
 
 Surface and Volume Properties
  Accessible surface: 757.33  Positive charged surface: 481.195  Negative charged surface: 276.135  Volume: 388.625
  Hydrophobic surface: 627.907  Hydrophilic surface: 129.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.