MMsINC Database Search


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MMsINC code: MMs00159009

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1)CCNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C

InChI:

InChI=1/C20H20N2O4/c1-22-16-6-4-3-5-15(16)18(23)17(20(22)25)19(24)21-12-11-13-7-9-14(26-2)10-8-13/h3-10,23H,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)=87.7652 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.84519	SlogP: 2.29957	Reactive groups: 0

Topological Properties
Globularity: 0.0186315	Sterimol/B1: 2.23498	Sterimol/B2: 3.12143	Sterimol/B3: 3.86026
Sterimol/B4: 7.31479	Sterimol/L: 20.6567

Surface and Volume Properties
Accessible surface: 623.156	Positive charged surface: 410.674	Negative charged surface: 212.482	Volume: 334.625
Hydrophobic surface: 505.818	Hydrophilic surface: 117.338

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.