MMsINC Database Search


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MMsINC code: MMs00187320

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(C)c1cccc(OC)c1C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O3/c1-27-18-11-6-12-19(28-2)20(18)22(26)23-15-8-5-7-14(13-15)21-24-16-9-3-4-10-17(16)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)=112.592 kcal/mol

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

Topological Properties
Globularity: 0.0823136	Sterimol/B1: 2.21601	Sterimol/B2: 2.23543	Sterimol/B3: 6.20085
Sterimol/B4: 9.41938	Sterimol/L: 17.8834

Surface and Volume Properties
Accessible surface: 667.388	Positive charged surface: 433.961	Negative charged surface: 233.427	Volume: 354.875
Hydrophobic surface: 586.413	Hydrophilic surface: 80.975

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.