MMsINC Database Search


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MMsINC code: MMs00519819

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCc1cc(nc2c1cccc2)C

InChI:

InChI=1/C20H20N2O3/c1-13-10-15(16-6-4-5-7-17(16)22-13)12-21-20(23)14-8-9-18(24-2)19(11-14)25-3/h4-11H,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8103 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.3016	SlogP: 3.75682	Reactive groups: 0

Topological Properties
Globularity: 0.158036	Sterimol/B1: 2.3183	Sterimol/B2: 3.29349	Sterimol/B3: 6.0097
Sterimol/B4: 7.88963	Sterimol/L: 16.104

Surface and Volume Properties
Accessible surface: 616.894	Positive charged surface: 417.663	Negative charged surface: 195.047	Volume: 329.375
Hydrophobic surface: 538.435	Hydrophilic surface: 78.459

Pharmacophoric Properties
Hydrogen bond donors: 1	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.