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IBS-ZINC02201514

 MMsINC code: MMs01800763
Type: Tautomer
Formula: C20H24ClN5
SMILES:   Clc1ccc(cc1)-c1c2n(nc1C)C(N1CCN(CC1)CC)=CC(=N2)C
InChI:   InChI=1/C20H24ClN5/c1-4-24-9-11-25(12-10-24)18-13-14(2)22-20-19(15(3)23-26(18)20)16-5-7-17(21)8-6-16/h5-8,13H,4,9-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.9 g/mol  logS: -5.01125  SlogP: 4.05382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493075  Sterimol/B1: 3.59931  Sterimol/B2: 3.67301  Sterimol/B3: 4.76933
  Sterimol/B4: 6.59076  Sterimol/L: 19.8008 
 
 Surface and Volume Properties
  Accessible surface: 653.208  Positive charged surface: 426.567  Negative charged surface: 226.641  Volume: 359.75
  Hydrophobic surface: 598.622  Hydrophilic surface: 54.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01800762
IBS-ZINC02201514