MMsINC Database Search


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MMsINC code: MMs00580553

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

OC(=O)CC(CC(=O)Nc1cc2CCN(c2cc1)C(=O)C)(C)C

InChI:

InChI=1/C17H22N2O4/c1-11(20)19-7-6-12-8-13(4-5-14(12)19)18-15(21)9-17(2,3)10-16(22)23/h4-5,8H,6-7,9-10H2,1-3H3,(H,18,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.045 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.86619	SlogP: 2.42507	Reactive groups: 0

Topological Properties
Globularity: 0.0384533	Sterimol/B1: 2.96675	Sterimol/B2: 3.04822	Sterimol/B3: 3.61268
Sterimol/B4: 5.77571	Sterimol/L: 18.1215

Surface and Volume Properties
Accessible surface: 563.482	Positive charged surface: 373.878	Negative charged surface: 189.604	Volume: 302.875
Hydrophobic surface: 376.6	Hydrophilic surface: 186.882

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00580554
CHEMBLOCK-ZINC04788850