MMsINC Database Search


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MMsINC code: MMs00393408

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O=C1N(C)C(=O)C2C1C(NC2(C(OCC)=O)C)c1ccccc1C

InChI:

InChI=1/C18H22N2O4/c1-5-24-17(23)18(3)13-12(15(21)20(4)16(13)22)14(19-18)11-9-7-6-8-10(11)2/h6-9,12-14,19H,5H2,1-4H3/t12-,13+,14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.16 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -2.92642	SlogP: 1.28762	Reactive groups: 0

Topological Properties
Globularity: 0.234791	Sterimol/B1: 4.03303	Sterimol/B2: 4.16487	Sterimol/B3: 4.20879
Sterimol/B4: 6.97088	Sterimol/L: 13.8018

Surface and Volume Properties
Accessible surface: 557.74	Positive charged surface: 378.627	Negative charged surface: 179.114	Volume: 316.75
Hydrophobic surface: 428.418	Hydrophilic surface: 129.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.