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MMsINC code: MMs01717623

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O=C1N(CC(C1)C(OCC(=O)NC1CC1)=O)CCc1ccccc1

InChI:

InChI=1/C18H22N2O4/c21-16(19-15-6-7-15)12-24-18(23)14-10-17(22)20(11-14)9-8-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.781 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -2.40685	SlogP: 0.89937	Reactive groups: 0

Topological Properties
Globularity: 0.0182794	Sterimol/B1: 2.97348	Sterimol/B2: 3.15733	Sterimol/B3: 3.56142
Sterimol/B4: 5.04165	Sterimol/L: 21.8125

Surface and Volume Properties
Accessible surface: 643.123	Positive charged surface: 414.394	Negative charged surface: 228.729	Volume: 325.375
Hydrophobic surface: 471.239	Hydrophilic surface: 171.884

Pharmacophoric Properties
Hydrogen bond donors: 1	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.