MMsINC Database Search


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MMsINC code: MMs00986614

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O(CCCC(=O)NCCCOC)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C18H24N2O4/c1-20-15-8-4-3-7-14(15)16(13-18(20)22)24-12-5-9-17(21)19-10-6-11-23-2/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2817 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -2.79628	SlogP: 1.9534	Reactive groups: 0

Topological Properties
Globularity: 0.00768036	Sterimol/B1: 2.37762	Sterimol/B2: 2.51326	Sterimol/B3: 3.0694
Sterimol/B4: 7.35878	Sterimol/L: 21.7925

Surface and Volume Properties
Accessible surface: 649.078	Positive charged surface: 491.904	Negative charged surface: 157.174	Volume: 327.375
Hydrophobic surface: 545.376	Hydrophilic surface: 103.702

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

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.