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IBS-ZINC02408807

 MMsINC code: MMs01854487
Type: Tautomer
Formula: C23H30ClN5
SMILES:   Clc1ccc(cc1)-c1c2n(nc1C)C(N1CCN(CC1)CC)=CC(=N2)C(C)(C)C
InChI:   InChI=1/C23H30ClN5/c1-6-27-11-13-28(14-12-27)20-15-19(23(3,4)5)25-22-21(16(2)26-29(20)22)17-7-9-18(24)10-8-17/h7-10,15H,6,11-14H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.981 g/mol  logS: -5.61656  SlogP: 5.08002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677346  Sterimol/B1: 3.68483  Sterimol/B2: 3.85616  Sterimol/B3: 5.40802
  Sterimol/B4: 7.27211  Sterimol/L: 19.809 
 
 Surface and Volume Properties
  Accessible surface: 709.323  Positive charged surface: 475.049  Negative charged surface: 234.274  Volume: 409.875
  Hydrophobic surface: 612.561  Hydrophilic surface: 96.762
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01854486
IBS-ZINC02408807