MMsINC Database Search


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MMsINC code: MMs00301991

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O=C1N(CCCCCC(=O)NCCO)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C20H22N2O4/c23-13-11-21-17(24)10-2-1-3-12-22-19(25)15-8-4-6-14-7-5-9-16(18(14)15)20(22)26/h4-9,23H,1-3,10-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3124 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.26987	SlogP: 2.1047	Reactive groups: 0

Topological Properties
Globularity: 0.0378442	Sterimol/B1: 2.42994	Sterimol/B2: 2.71051	Sterimol/B3: 4.42216
Sterimol/B4: 7.24844	Sterimol/L: 20.3806

Surface and Volume Properties
Accessible surface: 640.81	Positive charged surface: 427.951	Negative charged surface: 201.788	Volume: 336.75
Hydrophobic surface: 480.245	Hydrophilic surface: 160.565

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.