MMsINC Database Search


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MMsINC code: MMs01455958

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)N(CC(=O)Nc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C21H20N2O3/c1-23(21(25)16-9-5-10-17(13-16)26-2)14-20(24)22-19-12-6-8-15-7-3-4-11-18(15)19/h3-13H,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.806 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.34971	SlogP: 3.5591	Reactive groups: 0

Topological Properties
Globularity: 0.0243085	Sterimol/B1: 2.16962	Sterimol/B2: 2.49889	Sterimol/B3: 4.80098
Sterimol/B4: 7.11456	Sterimol/L: 19.4111

Surface and Volume Properties
Accessible surface: 613.843	Positive charged surface: 390.314	Negative charged surface: 212.907	Volume: 335.5
Hydrophobic surface: 542.659	Hydrophilic surface: 71.184

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.