MMsINC Database Search


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MMsINC code: MMs01933930

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

o1cccc1CN(C(=O)c1[nH]c2cc(OC)ccc2c1)Cc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.037 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.25597	SlogP: 5.1535	Reactive groups: 0

Topological Properties
Globularity: 0.0914675	Sterimol/B1: 2.26692	Sterimol/B2: 2.39553	Sterimol/B3: 6.08647
Sterimol/B4: 9.38179	Sterimol/L: 18.8722

Surface and Volume Properties
Accessible surface: 653.987	Positive charged surface: 406.44	Negative charged surface: 242.934	Volume: 374.75
Hydrophobic surface: 582.981	Hydrophilic surface: 71.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.