MMsINC Database Search


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MMsINC code: MMs00184575

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O3/c1-27-19-12-9-15(13-20(19)28-2)22(26)23-16-10-7-14(8-11-16)21-24-17-5-3-4-6-18(17)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)=111.696 kcal/mol

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

Topological Properties
Globularity: 0.0109913	Sterimol/B1: 2.38581	Sterimol/B2: 2.44399	Sterimol/B3: 3.55239
Sterimol/B4: 7.28597	Sterimol/L: 22.0038

Surface and Volume Properties
Accessible surface: 659.519	Positive charged surface: 428.125	Negative charged surface: 231.394	Volume: 355.5
Hydrophobic surface: 569.331	Hydrophilic surface: 90.188

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.