MMsINC Database Search


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MMsINC code: MMs02264193

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(C(=O)c1cc(c2n(c3c(c2c1C(OC)=O)cccc3)C)-c1n(ccc1)C)C

InChI:

InChI=1/C22H20N2O4/c1-23-11-7-10-16(23)14-12-15(21(25)27-3)19(22(26)28-4)18-13-8-5-6-9-17(13)24(2)20(14)18/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7008 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -4.91134	SlogP: 4.6286	Reactive groups: 0

Topological Properties
Globularity: 0.0953188	Sterimol/B1: 2.15619	Sterimol/B2: 5.86977	Sterimol/B3: 5.88781
Sterimol/B4: 9.24928	Sterimol/L: 14.4172

Surface and Volume Properties
Accessible surface: 618.579	Positive charged surface: 436.012	Negative charged surface: 172.063	Volume: 359.625
Hydrophobic surface: 544.272	Hydrophilic surface: 74.307

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.