MMsINC Database Search


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MMsINC code: MMs00348597

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O1c2c(OCC1CNC(=O)C(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C18H18N2O4/c21-17(19-10-13-6-2-1-3-7-13)18(22)20-11-14-12-23-15-8-4-5-9-16(15)24-14/h1-9,14H,10-12H2,(H,19,21)(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6809 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.74752	SlogP: 1.5254	Reactive groups: 0

Topological Properties
Globularity: 0.0278795	Sterimol/B1: 3.00436	Sterimol/B2: 4.05271	Sterimol/B3: 4.54127
Sterimol/B4: 4.85093	Sterimol/L: 20.2009

Surface and Volume Properties
Accessible surface: 609.148	Positive charged surface: 376.852	Negative charged surface: 232.296	Volume: 308.25
Hydrophobic surface: 489.172	Hydrophilic surface: 119.976

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.