MMsINC Database Search


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MMsINC code: MMs02007937

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1c2C=C(CCNC(=O)c3cc(C)c(cc3)C)C(=O)Nc2c(OC)cc1

InChI:

InChI=1/C22H24N2O4/c1-13-5-6-15(11-14(13)2)21(25)23-10-9-16-12-17-18(27-3)7-8-19(28-4)20(17)24-22(16)26/h5-8,11-12H,9-10H2,1-4H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.306 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.09577	SlogP: 3.47624	Reactive groups: 0

Topological Properties
Globularity: 0.0419401	Sterimol/B1: 3.12023	Sterimol/B2: 4.98801	Sterimol/B3: 5.356
Sterimol/B4: 5.95602	Sterimol/L: 20.32

Surface and Volume Properties
Accessible surface: 674.098	Positive charged surface: 467.859	Negative charged surface: 206.239	Volume: 370.875
Hydrophobic surface: 564.667	Hydrophilic surface: 109.431

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.