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CHEMDIV-ZINC06721164

 MMsINC code: MMs01000688
Type: Neutral
Formula: C26H21N3O
SMILES:   O(Cc1nn2c(N=C(C=C2c2ccccc2)C)c1-c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H21N3O/c1-19-17-24(20-11-5-2-6-12-20)29-26(27-19)25(21-13-7-3-8-14-21)23(28-29)18-30-22-15-9-4-10-16-22/h2-17H,18H2,1H3

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Potential Energy
Epot(MMFF94)=128.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.474 g/mol  logS: -7.37488  SlogP: 6.20799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879974  Sterimol/B1: 2.96541  Sterimol/B2: 3.11665  Sterimol/B3: 4.46076
  Sterimol/B4: 9.86405  Sterimol/L: 15.9957 
 
 Surface and Volume Properties
  Accessible surface: 704.705  Positive charged surface: 403.401  Negative charged surface: 301.303  Volume: 393.625
  Hydrophobic surface: 675.27  Hydrophilic surface: 29.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.