MMsINC Database Search


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MMsINC code: MMs02233664

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

Oc1ccc(NCC(NC(=O)c2ccccc2)C(OCC)=O)cc1

InChI:

InChI=1/C18H20N2O4/c1-2-24-18(23)16(12-19-14-8-10-15(21)11-9-14)20-17(22)13-6-4-3-5-7-13/h3-11,16,19,21H,2,12H2,1H3,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4327 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.49524	SlogP: 2.1658	Reactive groups: 0

Topological Properties
Globularity: 0.0697522	Sterimol/B1: 2.44488	Sterimol/B2: 3.36633	Sterimol/B3: 3.69449
Sterimol/B4: 11.687	Sterimol/L: 16.1624

Surface and Volume Properties
Accessible surface: 626.794	Positive charged surface: 378.567	Negative charged surface: 248.227	Volume: 318.125
Hydrophobic surface: 480.949	Hydrophilic surface: 145.845

Pharmacophoric Properties
Hydrogen bond donors: 3	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.