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IBS-ZINC06759265

 MMsINC code: MMs01969461
Type: Tautomer
Formula: C23H24N6
SMILES:   n12ncc(c1N=C(C=C2N1CCN(CC1)c1ncccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H24N6/c1-17-6-8-19(9-7-17)20-16-25-29-22(15-18(2)26-23(20)29)28-13-11-27(12-14-28)21-5-3-4-10-24-21/h3-10,15-16H,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.487 g/mol  logS: -4.98726  SlogP: 3.98012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339948  Sterimol/B1: 2.89993  Sterimol/B2: 3.79267  Sterimol/B3: 4.33881
  Sterimol/B4: 7.15888  Sterimol/L: 20.5475 
 
 Surface and Volume Properties
  Accessible surface: 674.715  Positive charged surface: 478.28  Negative charged surface: 196.434  Volume: 383.125
  Hydrophobic surface: 623.754  Hydrophilic surface: 50.961
 
 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:


MMs01969460
IBS-ZINC06759265