MMsINC Database Search


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MMsINC code: MMs00456466

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(NC(C(C)C)C(=O)NCc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C20H24N2O2/c1-14(2)18(22-19(23)17-7-5-4-6-8-17)20(24)21-13-16-11-9-15(3)10-12-16/h4-12,14,18H,13H2,1-3H3,(H,21,24)(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7648 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.67615	SlogP: 3.33222	Reactive groups: 0

Topological Properties
Globularity: 0.0628813	Sterimol/B1: 2.65821	Sterimol/B2: 3.57712	Sterimol/B3: 5.00094
Sterimol/B4: 5.86032	Sterimol/L: 19.2864

Surface and Volume Properties
Accessible surface: 616.113	Positive charged surface: 368.528	Negative charged surface: 247.585	Volume: 336.25
Hydrophobic surface: 519.191	Hydrophilic surface: 96.922

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.