MMsINC Database Search


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MMsINC code: MMs00680471

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

Oc1ccc(cc1NC(=O)c1cc2c(cc1)C(=O)N(CC(C)C)C2=O)C

InChI:

InChI=1/C20H20N2O4/c1-11(2)10-22-19(25)14-6-5-13(9-15(14)20(22)26)18(24)21-16-8-12(3)4-7-17(16)23/h4-9,11,23H,10H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7521 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.74744	SlogP: 3.20492	Reactive groups: 0

Topological Properties
Globularity: 0.0253519	Sterimol/B1: 2.15077	Sterimol/B2: 3.29839	Sterimol/B3: 3.76676
Sterimol/B4: 7.14125	Sterimol/L: 19.06

Surface and Volume Properties
Accessible surface: 613.874	Positive charged surface: 371.795	Negative charged surface: 242.08	Volume: 334.5
Hydrophobic surface: 428.892	Hydrophilic surface: 184.982

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.