MMsINC Database Search


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MMsINC code: MMs03320962

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

OC=1N(C(C=C)(C)C)C(Cc2c3c([nH]c2)cccc3)C(=O)C=1C(=O)C

InChI:

InChI=1/C20H22N2O3/c1-5-20(3,4)22-16(18(24)17(12(2)23)19(22)25)10-13-11-21-15-9-7-6-8-14(13)15/h5-9,11,16,21,25H,1,10H2,2-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.776 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.8227	SlogP: 3.28687	Reactive groups: 1

Topological Properties
Globularity: 0.137318	Sterimol/B1: 2.05264	Sterimol/B2: 4.02483	Sterimol/B3: 4.17894
Sterimol/B4: 8.34204	Sterimol/L: 14.3356

Surface and Volume Properties
Accessible surface: 538.202	Positive charged surface: 330.753	Negative charged surface: 204.924	Volume: 326.375
Hydrophobic surface: 370.265	Hydrophilic surface: 167.937

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.