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MAYBRIDGE-ZINC04335100

 MMsINC code: MMs02168120
Type: Neutral
Formula: C26H23N5O
SMILES:   O=C(Nc1n(ncc1C#N)-c1ccccc1)CN(Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C26H23N5O/c27-16-23-17-28-31(24-14-8-3-9-15-24)26(23)29-25(32)20-30(18-21-10-4-1-5-11-21)19-22-12-6-2-7-13-22/h1-15,17H,18-20H2,(H,29,32)

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Potential Energy
Epot(MMFF94)=180.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.504 g/mol  logS: -5.83676  SlogP: 4.91768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245195  Sterimol/B1: 4.64144  Sterimol/B2: 5.02157  Sterimol/B3: 5.84035
  Sterimol/B4: 5.96333  Sterimol/L: 16.0091 
 
 Surface and Volume Properties
  Accessible surface: 649.655  Positive charged surface: 398.252  Negative charged surface: 251.404  Volume: 417.375
  Hydrophobic surface: 545.813  Hydrophilic surface: 103.842
 
 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


MMs02168121
MAYBRIDGE-ZINC04335100