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CHEMDIV-ZINC02458547

 MMsINC code: MMs00876516
Type: Tautomer
Formula: C26H25N5
SMILES:   n1c2c(cc3c(c2)cccc3)c(Nc2ccc(N3CCN(CC3)CCC#N)cc2)cc1
InChI:   InChI=1/C26H25N5/c27-11-3-13-30-14-16-31(17-15-30)23-8-6-22(7-9-23)29-25-10-12-28-26-19-21-5-2-1-4-20(21)18-24(25)26/h1-2,4-10,12,18-19H,3,13-17H2,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.521 g/mol  logS: -5.70505  SlogP: 5.16728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185327  Sterimol/B1: 2.43933  Sterimol/B2: 2.8252  Sterimol/B3: 4.11285
  Sterimol/B4: 7.55996  Sterimol/L: 24.3883 
 
 Surface and Volume Properties
  Accessible surface: 703.51  Positive charged surface: 463.376  Negative charged surface: 225.028  Volume: 409.75
  Hydrophobic surface: 575.682  Hydrophilic surface: 127.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00876515
CHEMDIV-ZINC02458547