MMsINC Database Search


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MMsINC code: MMs02697909

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

o1c2cc(C)c(cc2nc1-c1cc(NC(=O)CCC)c(OC)cc1)C

InChI:

InChI=1/C20H22N2O3/c1-5-6-19(23)21-16-11-14(7-8-17(16)24-4)20-22-15-9-12(2)13(3)10-18(15)25-20/h7-11H,5-6H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5143 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -6.62521	SlogP: 4.85884	Reactive groups: 0

Topological Properties
Globularity: 0.0144141	Sterimol/B1: 2.45866	Sterimol/B2: 2.68918	Sterimol/B3: 3.01698
Sterimol/B4: 10.5634	Sterimol/L: 17.1889

Surface and Volume Properties
Accessible surface: 642.761	Positive charged surface: 446.627	Negative charged surface: 196.134	Volume: 335.5
Hydrophobic surface: 533.689	Hydrophilic surface: 109.072

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.