MMsINC Database Search


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MMsINC code: MMs01985032

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O3/c1-27-15-11-14(12-16(13-15)28-2)22(26)25-18-8-4-3-7-17(18)21-23-19-9-5-6-10-20(19)24-21/h3-13H,1-2H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.643 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -6.56099	SlogP: 4.4994	Reactive groups: 0

Topological Properties
Globularity: 0.0239685	Sterimol/B1: 2.0781	Sterimol/B2: 3.89356	Sterimol/B3: 6.20992
Sterimol/B4: 7.50755	Sterimol/L: 16.1519

Surface and Volume Properties
Accessible surface: 631.842	Positive charged surface: 409.459	Negative charged surface: 222.383	Volume: 354.375
Hydrophobic surface: 560.556	Hydrophilic surface: 71.286

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.