MMsINC Database Search


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MMsINC code: MMs01938595

Type: Neutral
Formula: C₂₂H₁₆N₄O

SMILES:

o1c2c(nc(nc2NCc2ncccc2)-c2ccccc2)c2c1cccc2

InChI:

InChI=1/C22H16N4O/c1-2-8-15(9-3-1)21-25-19-17-11-4-5-12-18(17)27-20(19)22(26-21)24-14-16-10-6-7-13-23-16/h1-13H,14H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5678 kcal/mol

Physical Properties
Molecular Weight: 352.397 g/mol	logS: -7.00461	SlogP: 5.3165	Reactive groups: 0

Topological Properties
Globularity: 0.0350399	Sterimol/B1: 2.48839	Sterimol/B2: 3.52313	Sterimol/B3: 3.74709
Sterimol/B4: 12.8197	Sterimol/L: 15.7312

Surface and Volume Properties
Accessible surface: 627.019	Positive charged surface: 370.016	Negative charged surface: 246.455	Volume: 338.875
Hydrophobic surface: 555.227	Hydrophilic surface: 71.792

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.