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IBS-ZINC02348712

 MMsINC code: MMs01839664
Type: Neutral
Formula: C20H24ClN5O
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(NCCCN1CCOCC1)=CC(=N2)C
InChI:   InChI=1/C20H24ClN5O/c1-15-13-19(22-7-2-8-25-9-11-27-12-10-25)26-20(24-15)18(14-23-26)16-3-5-17(21)6-4-16/h3-6,13-14,22H,2,7-12H2,1H3

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Potential Energy
Epot(MMFF94)=118.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.899 g/mol  logS: -4.58411  SlogP: 3.4198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224061  Sterimol/B1: 2.06735  Sterimol/B2: 2.56512  Sterimol/B3: 3.79668
  Sterimol/B4: 8.21393  Sterimol/L: 22.2326 
 
 Surface and Volume Properties
  Accessible surface: 687.673  Positive charged surface: 472.759  Negative charged surface: 214.914  Volume: 368.5
  Hydrophobic surface: 627.393  Hydrophilic surface: 60.28
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01839665
IBS-ZINC02348712