MMsINC Database Search


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MMsINC code: MMs02067186

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O(CCCNC(CC(=O)Nc1c2c(ccc1)cccc2)C(O)=O)C

InChI:

InChI=1/C18H22N2O4/c1-24-11-5-10-19-16(18(22)23)12-17(21)20-15-9-4-7-13-6-2-3-8-14(13)15/h2-4,6-9,16,19H,5,10-12H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1153 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.45396	SlogP: 2.2477	Reactive groups: 0

Topological Properties
Globularity: 0.0724901	Sterimol/B1: 2.20709	Sterimol/B2: 3.35683	Sterimol/B3: 4.84665
Sterimol/B4: 9.63954	Sterimol/L: 17.7414

Surface and Volume Properties
Accessible surface: 614.483	Positive charged surface: 416.34	Negative charged surface: 188.263	Volume: 320.875
Hydrophobic surface: 485.216	Hydrophilic surface: 129.267

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.