MMsINC Database Search


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MMsINC code: MMs01401247

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O=C1N(Cc2ccc(cc2)C(OC)=O)C(=O)NC12CCCCC2C

InChI:

InChI=1/C18H22N2O4/c1-12-5-3-4-10-18(12)16(22)20(17(23)19-18)11-13-6-8-14(9-7-13)15(21)24-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,23)/t12-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2062 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.85703	SlogP: 2.7403	Reactive groups: 0

Topological Properties
Globularity: 0.0882946	Sterimol/B1: 2.88536	Sterimol/B2: 3.29942	Sterimol/B3: 4.39092
Sterimol/B4: 6.52929	Sterimol/L: 16.6965

Surface and Volume Properties
Accessible surface: 551.702	Positive charged surface: 385.543	Negative charged surface: 166.159	Volume: 314
Hydrophobic surface: 418.65	Hydrophilic surface: 133.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.