MMsINC Database Search


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MMsINC code: MMs00063822

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CC)c1ccc(NC(=O)C2CC(=O)N(C2)c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H22N2O3/c1-3-25-18-10-6-16(7-11-18)21-20(24)15-12-19(23)22(13-15)17-8-4-14(2)5-9-17/h4-11,15H,3,12-13H2,1-2H3,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8647 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.11616	SlogP: 3.38532	Reactive groups: 0

Topological Properties
Globularity: 0.0428587	Sterimol/B1: 3.04839	Sterimol/B2: 3.64933	Sterimol/B3: 3.80698
Sterimol/B4: 7.45598	Sterimol/L: 19.8723

Surface and Volume Properties
Accessible surface: 628.362	Positive charged surface: 401.154	Negative charged surface: 227.208	Volume: 334.125
Hydrophobic surface: 531.454	Hydrophilic surface: 96.908

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.