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ENAMINE-ZINC03229825

 MMsINC code: MMs01318423
Type: Neutral
Formula: C21H19N5O2
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(=O)Nc1[nH]c3c(n1)cccc3)CCCCC2
InChI:   InChI=1/C21H19N5O2/c27-19(25-21-23-15-6-3-4-7-16(15)24-21)13-9-10-14-17(12-13)22-18-8-2-1-5-11-26(18)20(14)28/h3-4,6-7,9-10,12H,1-2,5,8,11H2,(H2,23,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.416 g/mol  logS: -5.71296  SlogP: 3.875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134392  Sterimol/B1: 3.00312  Sterimol/B2: 3.05102  Sterimol/B3: 3.05664
  Sterimol/B4: 6.07647  Sterimol/L: 20.429 
 
 Surface and Volume Properties
  Accessible surface: 628.835  Positive charged surface: 385.605  Negative charged surface: 243.23  Volume: 342.25
  Hydrophobic surface: 483.092  Hydrophilic surface: 145.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.