MMsINC Database Search


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MMsINC code: MMs01159222

Type: Neutral
Formula: C₂₃H₂₁N₃O₄

SMILES:

o1cccc1CNC(=O)c1n(nc(c1)-c1cc(OC)ccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C23H21N3O4/c1-28-18-10-8-17(9-11-18)26-22(23(27)24-15-20-7-4-12-30-20)14-21(25-26)16-5-3-6-19(13-16)29-2/h3-14H,15H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1993 kcal/mol

Physical Properties
Molecular Weight: 403.438 g/mol	logS: -5.85325	SlogP: 4.3459	Reactive groups: 0

Topological Properties
Globularity: 0.0367755	Sterimol/B1: 2.36695	Sterimol/B2: 2.68582	Sterimol/B3: 3.72147
Sterimol/B4: 14.8788	Sterimol/L: 16.5913

Surface and Volume Properties
Accessible surface: 709.772	Positive charged surface: 445.005	Negative charged surface: 264.768	Volume: 384.625
Hydrophobic surface: 622.412	Hydrophilic surface: 87.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.