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ENAMINE-ZINC06648219

 MMsINC code: MMs01689898
Type: Neutral
Formula: C26H25N5O
SMILES:   O=C(Nc1ccc(N2CCN(CC2)Cc2ccccc2)cc1)c1nc2c(nc1)cccc2
InChI:   InChI=1/C26H25N5O/c32-26(25-18-27-23-8-4-5-9-24(23)29-25)28-21-10-12-22(13-11-21)31-16-14-30(15-17-31)19-20-6-2-1-3-7-20/h1-13,18H,14-17,19H2,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.52 g/mol  logS: -4.54903  SlogP: 4.4707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448898  Sterimol/B1: 2.39892  Sterimol/B2: 3.63586  Sterimol/B3: 4.4724
  Sterimol/B4: 6.82836  Sterimol/L: 23.2773 
 
 Surface and Volume Properties
  Accessible surface: 737.96  Positive charged surface: 484.218  Negative charged surface: 253.742  Volume: 416.125
  Hydrophobic surface: 629.542  Hydrophilic surface: 108.418
 
 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


MMs01689899
ENAMINE-ZINC06648219