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COMGENEX-ZINC04586691

 MMsINC code: MMs01149189
Type: Neutral
Formula: C20H26N6O
SMILES:   O=C(Nc1ccccc1)N1Cc2c(nc(nc2N2CCN(CC2)C)C)CC1
InChI:   InChI=1/C20H26N6O/c1-15-21-18-8-9-26(20(27)23-16-6-4-3-5-7-16)14-17(18)19(22-15)25-12-10-24(2)11-13-25/h3-7H,8-14H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.469 g/mol  logS: -2.60744  SlogP: 2.39339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918891  Sterimol/B1: 2.5503  Sterimol/B2: 2.56962  Sterimol/B3: 5.21329
  Sterimol/B4: 10.0706  Sterimol/L: 15.5727 
 
 Surface and Volume Properties
  Accessible surface: 656.125  Positive charged surface: 502.376  Negative charged surface: 153.748  Volume: 364
  Hydrophobic surface: 587.183  Hydrophilic surface: 68.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01149190
COMGENEX-ZINC04586691