MMsINC Database Search


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MMsINC code: MMs00872437

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

Oc1ccccc1-c1nc(Nc2cc(ccc2C)C)c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O/c1-14-11-12-15(2)19(13-14)24-21-16-7-3-5-9-18(16)23-22(25-21)17-8-4-6-10-20(17)26/h3-13,26H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.472 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -7.0241	SlogP: 5.36284	Reactive groups: 0

Topological Properties
Globularity: 0.045967	Sterimol/B1: 2.24596	Sterimol/B2: 2.89408	Sterimol/B3: 4.29084
Sterimol/B4: 10.6872	Sterimol/L: 13.7777

Surface and Volume Properties
Accessible surface: 582.167	Positive charged surface: 327.769	Negative charged surface: 243.557	Volume: 339.875
Hydrophobic surface: 514.259	Hydrophilic surface: 67.908

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.