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VITASM-ZINC04705393

 MMsINC code: MMs03959504
Type: Neutral
Formula: C22H23ClN4O2
SMILES:   Clc1ccccc1Cc1cc(\C=N\NC(=O)c2[nH]nc(c2)C(C)(C)C)c(O)cc1
InChI:   InChI=1/C22H23ClN4O2/c1-22(2,3)20-12-18(25-26-20)21(29)27-24-13-16-11-14(8-9-19(16)28)10-15-6-4-5-7-17(15)23/h4-9,11-13,28H,10H2,1-3H3,(H,25,26)(H,27,29)/b24-13+

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Potential Energy
Epot(MMFF94)=119.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.905 g/mol  logS: -5.22108  SlogP: 4.42087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326498  Sterimol/B1: 2.1793  Sterimol/B2: 4.37592  Sterimol/B3: 5.39331
  Sterimol/B4: 5.95783  Sterimol/L: 21.1 
 
 Surface and Volume Properties
  Accessible surface: 703.819  Positive charged surface: 416.761  Negative charged surface: 287.058  Volume: 389.75
  Hydrophobic surface: 489.484  Hydrophilic surface: 214.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.