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CHEMBRIDGE-ZINC04702778

 MMsINC code: MMs00778648
Type: Neutral
Formula: C21H21N5O2
SMILES:   O=C1NC(=NC(=C1)CCC)N/C(=N/C(=O)c1ccccc1)/Nc1ccccc1
InChI:   InChI=1/C21H21N5O2/c1-2-9-17-14-18(27)24-20(23-17)26-21(22-16-12-7-4-8-13-16)25-19(28)15-10-5-3-6-11-15/h3-8,10-14H,2,9H2,1H3,(H3,22,23,24,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.432 g/mol  logS: -5.83334  SlogP: 3.0543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210418  Sterimol/B1: 2.43391  Sterimol/B2: 3.23848  Sterimol/B3: 5.4911
  Sterimol/B4: 8.0974  Sterimol/L: 17.5493 
 
 Surface and Volume Properties
  Accessible surface: 629.724  Positive charged surface: 367.25  Negative charged surface: 262.475  Volume: 359.125
  Hydrophobic surface: 468.465  Hydrophilic surface: 161.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.