MMsINC Database Search


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MMsINC code: MMs02023483

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)CCNC(=O)C(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H20N2O3/c1-13-18(16-5-3-4-6-17(16)22-13)19(23)20(24)21-12-11-14-7-9-15(25-2)10-8-14/h3-10,22H,11-12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5072 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.3454	SlogP: 3.02649	Reactive groups: 0

Topological Properties
Globularity: 0.0456702	Sterimol/B1: 2.1142	Sterimol/B2: 2.65294	Sterimol/B3: 4.60094
Sterimol/B4: 8.34863	Sterimol/L: 19.2112

Surface and Volume Properties
Accessible surface: 627.233	Positive charged surface: 388.394	Negative charged surface: 234.558	Volume: 332.375
Hydrophobic surface: 518.805	Hydrophilic surface: 108.428

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.