MMsINC Database Search


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MMsINC code: MMs00776286

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(CC)c1ccc(cc1)C1NC(=O)NC(C)=C1C(=O)c1ccccc1

InChI:

InChI=1/C20H20N2O3/c1-3-25-16-11-9-14(10-12-16)18-17(13(2)21-20(24)22-18)19(23)15-7-5-4-6-8-15/h4-12,18H,3H2,1-2H3,(H2,21,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0227 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.58623	SlogP: 3.6916	Reactive groups: 1

Topological Properties
Globularity: 0.143097	Sterimol/B1: 3.67727	Sterimol/B2: 4.48462	Sterimol/B3: 4.68156
Sterimol/B4: 7.32132	Sterimol/L: 15.2349

Surface and Volume Properties
Accessible surface: 587.371	Positive charged surface: 352.063	Negative charged surface: 235.308	Volume: 325.5
Hydrophobic surface: 445.559	Hydrophilic surface: 141.812

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.