MMsINC Database Search


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MMsINC code: MMs00661732

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

o1cccc1CNC(=O)c1cc2c(cc1)C(=O)N(C1CCCCC1)C2=O

InChI:

InChI=1/C20H20N2O4/c23-18(21-12-15-7-4-10-26-15)13-8-9-16-17(11-13)20(25)22(19(16)24)14-5-2-1-3-6-14/h4,7-11,14H,1-3,5-6,12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -5.07147	SlogP: 3.4047	Reactive groups: 0

Topological Properties
Globularity: 0.034433	Sterimol/B1: 2.51514	Sterimol/B2: 3.15925	Sterimol/B3: 4.11237
Sterimol/B4: 5.64638	Sterimol/L: 19.7721

Surface and Volume Properties
Accessible surface: 614.68	Positive charged surface: 364.379	Negative charged surface: 250.302	Volume: 328.125
Hydrophobic surface: 485.373	Hydrophilic surface: 129.307

Pharmacophoric Properties
Hydrogen bond donors: 1	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.