MMsINC Database Search


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MMsINC code: MMs01548927

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)N(C(C)C)c2ccccc2)=O)c1C

InChI:

InChI=1/C22H22N2O4/c1-15(2)24(18-12-8-5-9-13-18)19(25)14-27-22(26)20-16(3)28-23-21(20)17-10-6-4-7-11-17/h4-13,15H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.707 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.66639	SlogP: 4.24842	Reactive groups: 0

Topological Properties
Globularity: 0.123673	Sterimol/B1: 2.26429	Sterimol/B2: 3.69011	Sterimol/B3: 5.48973
Sterimol/B4: 10.2055	Sterimol/L: 16.0572

Surface and Volume Properties
Accessible surface: 662.527	Positive charged surface: 350.345	Negative charged surface: 312.182	Volume: 369.125
Hydrophobic surface: 541.177	Hydrophilic surface: 121.35

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.