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IBS-ZINC06760075

 MMsINC code: MMs01970495
Type: Tautomer
Formula: C24H26N6
SMILES:   n12ncc(c1N=C(C=C2N1CCN(CC1)c1ncccc1)C(C)C)-c1ccccc1
InChI:   InChI=1/C24H26N6/c1-18(2)21-16-23(29-14-12-28(13-15-29)22-10-6-7-11-25-22)30-24(27-21)20(17-26-30)19-8-4-3-5-9-19/h3-11,16-18H,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.514 g/mol  logS: -4.91688  SlogP: 4.3078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047682  Sterimol/B1: 2.43119  Sterimol/B2: 3.5537  Sterimol/B3: 4.77176
  Sterimol/B4: 8.60084  Sterimol/L: 19.6077 
 
 Surface and Volume Properties
  Accessible surface: 693.957  Positive charged surface: 494.533  Negative charged surface: 199.424  Volume: 398.625
  Hydrophobic surface: 610.618  Hydrophilic surface: 83.339
 
 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:


MMs01970494
IBS-ZINC06760075