MMsINC Database Search


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MMsINC code: MMs00602863

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

Oc1ccccc1\C=N\NC(=O)C(C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C20H24N2O2/c1-14(2)12-16-8-10-17(11-9-16)15(3)20(24)22-21-13-18-6-4-5-7-19(18)23/h4-11,13-15,23H,12H2,1-3H3,(H,22,24)/b21-13+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.26 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -5.45902	SlogP: 3.84447	Reactive groups: 0

Topological Properties
Globularity: 0.0416837	Sterimol/B1: 2.9144	Sterimol/B2: 3.30709	Sterimol/B3: 3.98256
Sterimol/B4: 7.76579	Sterimol/L: 19.2966

Surface and Volume Properties
Accessible surface: 621.542	Positive charged surface: 410.086	Negative charged surface: 211.455	Volume: 336.125
Hydrophobic surface: 469.388	Hydrophilic surface: 152.154

Pharmacophoric Properties
Hydrogen bond donors: 2	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.