MMsINC Database Search


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MMsINC code: MMs00864777

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1ccc(-n2c3c(nc2)cc(NC(=O)c2cc(ccc2)C)cc3)cc1

InChI:

InChI=1/C22H19N3O2/c1-15-4-3-5-16(12-15)22(26)24-17-6-11-21-20(13-17)23-14-25(21)18-7-9-19(27-2)10-8-18/h3-14H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.255 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.01674	SlogP: 4.59482	Reactive groups: 0

Topological Properties
Globularity: 0.0278794	Sterimol/B1: 2.45914	Sterimol/B2: 4.25754	Sterimol/B3: 4.35446
Sterimol/B4: 4.85175	Sterimol/L: 21.2618

Surface and Volume Properties
Accessible surface: 641.354	Positive charged surface: 393.619	Negative charged surface: 247.734	Volume: 350.5
Hydrophobic surface: 565.743	Hydrophilic surface: 75.611

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.