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ENAMINE-ZINC03288863

 MMsINC code: MMs01352038
Type: Neutral
Formula: C21H18N4O
SMILES:   O=C(Nc1c2c(nccc2)ccc1)\C(=C/c1ccc(N(C)C)cc1)\C#N
InChI:   InChI=1/C21H18N4O/c1-25(2)17-10-8-15(9-11-17)13-16(14-22)21(26)24-20-7-3-6-19-18(20)5-4-12-23-19/h3-13H,1-2H3,(H,24,26)/b16-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.402 g/mol  logS: -4.7636  SlogP: 3.84648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805236  Sterimol/B1: 3.4609  Sterimol/B2: 3.77408  Sterimol/B3: 4.2655
  Sterimol/B4: 8.02995  Sterimol/L: 16.7624 
 
 Surface and Volume Properties
  Accessible surface: 612.075  Positive charged surface: 403.425  Negative charged surface: 203.06  Volume: 336.75
  Hydrophobic surface: 510.197  Hydrophilic surface: 101.878
 
 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: no related molecules available.