MMsINC Database Search


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MMsINC code: MMs00201751

Type: Tautomer
Formula: C₂₁H₂₂N₂O₃

SMILES:

OC1=C(C(=O)C)C(N(Cc2cccnc2)C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H22N2O3/c1-13(2)16-6-8-17(9-7-16)19-18(14(3)24)20(25)21(26)23(19)12-15-5-4-10-22-11-15/h4-11,13,19,25H,12H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4627 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.11618	SlogP: 4.0515	Reactive groups: 1

Topological Properties
Globularity: 0.169084	Sterimol/B1: 2.1544	Sterimol/B2: 4.03333	Sterimol/B3: 4.37569
Sterimol/B4: 8.83392	Sterimol/L: 15.9827

Surface and Volume Properties
Accessible surface: 596.752	Positive charged surface: 387.406	Negative charged surface: 209.346	Volume: 346.125
Hydrophobic surface: 425.24	Hydrophilic surface: 171.512

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00201750
ASINEX-ZINC00870983