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CHEMBRIDGE-ZINC02230827

 MMsINC code: MMs00704995
Type: Neutral
Formula: C27H26N4O
SMILES:   O=C1NC(=NC(=C1)c1ccccc1)N1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H26N4O/c32-25-20-24(21-10-4-1-5-11-21)28-27(29-25)31-18-16-30(17-19-31)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,20,26H,16-19H2,(H,28,29,32)

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Potential Energy
Epot(MMFF94)=98.9032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.532 g/mol  logS: -6.05106  SlogP: 4.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564653  Sterimol/B1: 3.63606  Sterimol/B2: 4.30317  Sterimol/B3: 4.50868
  Sterimol/B4: 8.27624  Sterimol/L: 18.6899 
 
 Surface and Volume Properties
  Accessible surface: 713.223  Positive charged surface: 425.642  Negative charged surface: 287.581  Volume: 422.625
  Hydrophobic surface: 622.052  Hydrophilic surface: 91.171
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00704996
CHEMBRIDGE-ZINC02230827