MMsINC Database Search


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MMsINC code: MMs00607111

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc(ccc1)C(=O)C)Cc1ccccc1

InChI:

InChI=1/C20H20N2O3/c1-14(23)16-8-5-9-18(10-16)21-20(25)17-11-19(24)22(13-17)12-15-6-3-2-4-7-15/h2-10,17H,11-13H2,1H3,(H,21,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2642 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.52096	SlogP: 3.1428	Reactive groups: 0

Topological Properties
Globularity: 0.0441727	Sterimol/B1: 2.50031	Sterimol/B2: 3.5517	Sterimol/B3: 3.94978
Sterimol/B4: 6.64624	Sterimol/L: 17.7058

Surface and Volume Properties
Accessible surface: 611.581	Positive charged surface: 363.923	Negative charged surface: 247.657	Volume: 327.375
Hydrophobic surface: 491.438	Hydrophilic surface: 120.143

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.