MMsINC Database Search


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MMsINC code: MMs03197028

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C(=O)NCC=C)cc1

InChI:

InChI=1/C18H18N2O3/c1-2-12-19-17(21)18(22)20-15-8-10-16(11-9-15)23-13-14-6-4-3-5-7-14/h2-11H,1,12-13H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1534 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.07405	SlogP: 2.7727	Reactive groups: 0

Topological Properties
Globularity: 0.027409	Sterimol/B1: 2.48385	Sterimol/B2: 2.61751	Sterimol/B3: 3.92467
Sterimol/B4: 5.22912	Sterimol/L: 21.2636

Surface and Volume Properties
Accessible surface: 602.461	Positive charged surface: 353.41	Negative charged surface: 249.051	Volume: 304.375
Hydrophobic surface: 436.297	Hydrophilic surface: 166.164

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.