MMsINC Database Search


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MMsINC code: MMs01647604

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(CC(=O)Nc1ccccc1C(=O)Nc1cc(OC)ccc1)c1ccccc1C

InChI:

InChI=1/C23H22N2O4/c1-16-8-3-6-13-21(16)29-15-22(26)25-20-12-5-4-11-19(20)23(27)24-17-9-7-10-18(14-17)28-2/h3-14H,15H2,1-2H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.928 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.61253	SlogP: 4.27342	Reactive groups: 0

Topological Properties
Globularity: 0.0236152	Sterimol/B1: 2.55018	Sterimol/B2: 4.23022	Sterimol/B3: 6.97458
Sterimol/B4: 7.37669	Sterimol/L: 18.3271

Surface and Volume Properties
Accessible surface: 691.573	Positive charged surface: 436.354	Negative charged surface: 255.218	Volume: 377
Hydrophobic surface: 619.045	Hydrophilic surface: 72.528

Pharmacophoric Properties
Hydrogen bond donors: 2	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.