MMsINC Database Search


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MMsINC code: MMs01705780

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(CC(=O)Nc2cc(C)c(cc2)C)C(=O)CC1c1ccccc1

InChI:

InChI=1/C20H20N2O3/c1-13-8-9-16(10-14(13)2)21-18(23)12-22-19(24)11-17(20(22)25)15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8753 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.72339	SlogP: 2.78464	Reactive groups: 0

Topological Properties
Globularity: 0.072567	Sterimol/B1: 3.31087	Sterimol/B2: 3.84137	Sterimol/B3: 4.43831
Sterimol/B4: 7.03624	Sterimol/L: 15.9783

Surface and Volume Properties
Accessible surface: 603.642	Positive charged surface: 350.733	Negative charged surface: 252.909	Volume: 327.25
Hydrophobic surface: 495.706	Hydrophilic surface: 107.936

Pharmacophoric Properties
Hydrogen bond donors: 1	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.