MMsINC Database Search


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MMsINC code: MMs03107830

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O(C)c1cc(ccc1)-c1cc2c(ncnc2Nc2ccccc2)cc1

InChI:

InChI=1/C21H17N3O/c1-25-18-9-5-6-15(12-18)16-10-11-20-19(13-16)21(23-14-22-20)24-17-7-3-2-4-8-17/h2-14H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.788 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.54276	SlogP: 5.049	Reactive groups: 0

Topological Properties
Globularity: 0.011701	Sterimol/B1: 2.75726	Sterimol/B2: 2.83558	Sterimol/B3: 4.15441
Sterimol/B4: 6.5462	Sterimol/L: 18.7631

Surface and Volume Properties
Accessible surface: 584.571	Positive charged surface: 349.575	Negative charged surface: 218.233	Volume: 320.75
Hydrophobic surface: 503.773	Hydrophilic surface: 80.798

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: 1

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Ions/Tautomers related molecules: no related molecules available.