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IBS-ZINC02206919

 MMsINC code: MMs01802782
Type: Tautomer
Formula: C25H28N6
SMILES:   n12nc(C)c(c1N=C(C=C2N1CCN(CC1)c1ncccc1)CCC)-c1ccccc1
InChI:   InChI=1/C25H28N6/c1-3-9-21-18-23(30-16-14-29(15-17-30)22-12-7-8-13-26-22)31-25(27-21)24(19(2)28-31)20-10-5-4-6-11-20/h4-8,10-13,18H,3,9,14-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.541 g/mol  logS: -5.54372  SlogP: 4.76032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535239  Sterimol/B1: 2.09608  Sterimol/B2: 3.07748  Sterimol/B3: 4.50263
  Sterimol/B4: 10.7253  Sterimol/L: 19.6017 
 
 Surface and Volume Properties
  Accessible surface: 729.311  Positive charged surface: 526.992  Negative charged surface: 202.318  Volume: 415.75
  Hydrophobic surface: 658.465  Hydrophilic surface: 70.846
 
 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: 0
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Parent related molecule:


MMs01802781
IBS-ZINC02206919