MMsINC Database Search


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MMsINC code: MMs02717258

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O=C1N(C(C(C)C)C(=O)Nc2ccccc2C(OCC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C22H22N2O5/c1-4-29-22(28)16-11-7-8-12-17(16)23-19(25)18(13(2)3)24-20(26)14-9-5-6-10-15(14)21(24)27/h5-13,18H,4H2,1-3H3,(H,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.143 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.37085	SlogP: 3.1226	Reactive groups: 0

Topological Properties
Globularity: 0.158223	Sterimol/B1: 2.6014	Sterimol/B2: 2.81339	Sterimol/B3: 7.05436
Sterimol/B4: 7.98853	Sterimol/L: 17.8989

Surface and Volume Properties
Accessible surface: 657.466	Positive charged surface: 392.842	Negative charged surface: 264.624	Volume: 369.75
Hydrophobic surface: 502.028	Hydrophilic surface: 155.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.