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IBS-ZINC02338788

 MMsINC code: MMs01836643
Type: Neutral
Formula: C19H22ClN5O2
SMILES:   Clc1cc(N2CC(Cn3c4c(nc23)N(C)C(=O)N(CC)C4=O)C)c(cc1)C
InChI:   InChI=1/C19H22ClN5O2/c1-5-23-17(26)15-16(22(4)19(23)27)21-18-24(9-11(2)10-25(15)18)14-8-13(20)7-6-12(14)3/h6-8,11H,5,9-10H2,1-4H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=18.7491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.871 g/mol  logS: -4.81569  SlogP: 3.93102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120643  Sterimol/B1: 4.6716  Sterimol/B2: 5.2545  Sterimol/B3: 5.6389
  Sterimol/B4: 6.19372  Sterimol/L: 15.6284 
 
 Surface and Volume Properties
  Accessible surface: 622.253  Positive charged surface: 402.673  Negative charged surface: 219.58  Volume: 356.875
  Hydrophobic surface: 499.176  Hydrophilic surface: 123.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.