MMsINC Database Search


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MMsINC code: MMs01280678

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O1CCCC1Cn1c(C)c(cc1C)C(=O)COc1ccc(cc1)C#N

InChI:

InChI=1/C20H22N2O3/c1-14-10-19(15(2)22(14)12-18-4-3-9-24-18)20(23)13-25-17-7-5-16(11-21)6-8-17/h5-8,10,18H,3-4,9,12-13H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2538 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.54447	SlogP: 3.68372	Reactive groups: 0

Topological Properties
Globularity: 0.0369714	Sterimol/B1: 2.10375	Sterimol/B2: 2.18162	Sterimol/B3: 5.20155
Sterimol/B4: 6.92982	Sterimol/L: 20.4919

Surface and Volume Properties
Accessible surface: 624.211	Positive charged surface: 396.792	Negative charged surface: 227.42	Volume: 340.125
Hydrophobic surface: 498.612	Hydrophilic surface: 125.599

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.