MMsINC Database Search


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MMsINC code: MMs00683276

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.38 kcal/mol

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

Topological Properties
Globularity: 0.00941806	Sterimol/B1: 2.18802	Sterimol/B2: 2.42359	Sterimol/B3: 3.38139
Sterimol/B4: 6.92087	Sterimol/L: 21.1925

Surface and Volume Properties
Accessible surface: 657.808	Positive charged surface: 423.604	Negative charged surface: 234.204	Volume: 354.375
Hydrophobic surface: 563.455	Hydrophilic surface: 94.353

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.