MMsINC Database Search


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MMsINC code: MMs01952272

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1C=2N(C)C(=O)N(C)C(=O)C=2C(C=C1c1ccccc1)c1cc(OC)ccc1

InChI:

InChI=1/C22H20N2O4/c1-23-20(25)19-17(15-10-7-11-16(12-15)27-3)13-18(14-8-5-4-6-9-14)28-21(19)24(2)22(23)26/h4-13,17H,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0345 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.14891	SlogP: 3.5855	Reactive groups: 0

Topological Properties
Globularity: 0.124738	Sterimol/B1: 2.23534	Sterimol/B2: 2.78737	Sterimol/B3: 5.29733
Sterimol/B4: 10.3034	Sterimol/L: 15.8674

Surface and Volume Properties
Accessible surface: 621.584	Positive charged surface: 429.338	Negative charged surface: 192.247	Volume: 355
Hydrophobic surface: 542.22	Hydrophilic surface: 79.364

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.