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MMsINC code: MMs00447598

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

OC(=O)C(NC(=O)N1CCC(CC1)C)Cc1ccccc1

InChI:

InChI=1/C16H22N2O3/c1-12-7-9-18(10-8-12)16(21)17-14(15(19)20)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,17,21)(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4912 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.59292	SlogP: 2.12377	Reactive groups: 0

Topological Properties
Globularity: 0.117219	Sterimol/B1: 2.96949	Sterimol/B2: 4.60047	Sterimol/B3: 4.9696
Sterimol/B4: 6.63964	Sterimol/L: 14.5026

Surface and Volume Properties
Accessible surface: 532.814	Positive charged surface: 357.934	Negative charged surface: 174.88	Volume: 287.5
Hydrophobic surface: 400.291	Hydrophilic surface: 132.523

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

MMs00447599
AURORAFEINCHEMIE-ZINC00545634