MMsINC Database Search


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MMsINC code: MMs01474183

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

o1cccc1CNc1ccccc1C(OCC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C20H24N2O4/c23-19(22-15-7-2-1-3-8-15)14-26-20(24)17-10-4-5-11-18(17)21-13-16-9-6-12-25-16/h4-6,9-12,15,21H,1-3,7-8,13-14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0942 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.72625	SlogP: 3.7638	Reactive groups: 0

Topological Properties
Globularity: 0.0289481	Sterimol/B1: 2.50239	Sterimol/B2: 3.18125	Sterimol/B3: 3.49653
Sterimol/B4: 10.2567	Sterimol/L: 18.3593

Surface and Volume Properties
Accessible surface: 663.685	Positive charged surface: 430.912	Negative charged surface: 232.773	Volume: 345.875
Hydrophobic surface: 566.774	Hydrophilic surface: 96.911

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