MMsINC Database Search


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MMsINC code: MMs00607070

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1ccc(OC)cc1C1N(N=C(C1)c1ccc(cc1)C)C(=O)C

InChI:

InChI=1/C20H22N2O3/c1-13-5-7-15(8-6-13)18-12-19(22(21-18)14(2)23)17-11-16(24-3)9-10-20(17)25-4/h5-11,19H,12H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.715 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.34376	SlogP: 3.80532	Reactive groups: 0

Topological Properties
Globularity: 0.180865	Sterimol/B1: 3.89311	Sterimol/B2: 4.91378	Sterimol/B3: 5.81284
Sterimol/B4: 6.54879	Sterimol/L: 16.0058

Surface and Volume Properties
Accessible surface: 618.82	Positive charged surface: 426.368	Negative charged surface: 192.451	Volume: 337.875
Hydrophobic surface: 563.158	Hydrophilic surface: 55.662

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.