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MMsINC code: MMs00054282

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C(=O)C(=O)Nc1ccccc1C(=O)NC1CCCCC1)CC

InChI:

InChI=1/C17H22N2O4/c1-2-23-17(22)16(21)19-14-11-7-6-10-13(14)15(20)18-12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4407 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.93962	SlogP: 2.2507	Reactive groups: 0

Topological Properties
Globularity: 0.0410903	Sterimol/B1: 2.45945	Sterimol/B2: 2.96118	Sterimol/B3: 3.60484
Sterimol/B4: 9.17446	Sterimol/L: 16.8727

Surface and Volume Properties
Accessible surface: 602.467	Positive charged surface: 412.242	Negative charged surface: 190.225	Volume: 307.25
Hydrophobic surface: 467.168	Hydrophilic surface: 135.299

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.