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CHEMDIV-ZINC03058530

 MMsINC code: MMs00908979
Type: Tautomer
Formula: C21H26ClN5
SMILES:   Clc1ccc(cc1)-c1c2n(nc1C)C(N1CCN(CC1)CCC)=CC(=N2)C
InChI:   InChI=1/C21H26ClN5/c1-4-9-25-10-12-26(13-11-25)19-14-15(2)23-21-20(16(3)24-27(19)21)17-5-7-18(22)8-6-17/h5-8,14H,4,9-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.927 g/mol  logS: -5.21302  SlogP: 4.44392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445611  Sterimol/B1: 3.27753  Sterimol/B2: 4.26534  Sterimol/B3: 4.61785
  Sterimol/B4: 6.74838  Sterimol/L: 21.0387 
 
 Surface and Volume Properties
  Accessible surface: 684.416  Positive charged surface: 452.49  Negative charged surface: 231.926  Volume: 377.625
  Hydrophobic surface: 629.008  Hydrophilic surface: 55.408
 
 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:


MMs00908978
CHEMDIV-ZINC03058530