MMsINC Database Search


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MMsINC code: MMs01496286

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

o1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NC(C(C)C)C)=O

InChI:

InChI=1/C21H22N2O4/c1-13(2)14(3)22-20(24)12-27-21(25)16-11-18(19-9-6-10-26-19)23-17-8-5-4-7-15(16)17/h4-11,13-14H,12H2,1-3H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1873 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.54831	SlogP: 3.8123	Reactive groups: 0

Topological Properties
Globularity: 0.0183209	Sterimol/B1: 2.36204	Sterimol/B2: 4.21045	Sterimol/B3: 6.1522
Sterimol/B4: 7.33498	Sterimol/L: 17.9944

Surface and Volume Properties
Accessible surface: 654.839	Positive charged surface: 387.466	Negative charged surface: 262.784	Volume: 353.375
Hydrophobic surface: 503.363	Hydrophilic surface: 151.476

Pharmacophoric Properties
Hydrogen bond donors: 1	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.