MMsINC Database Search


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MMsINC code: MMs01221987

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccc(NC(=O)C)cc2)cc1)CC

InChI:

InChI=1/C18H18N2O4/c1-3-24-18(23)14-6-10-16(11-7-14)20-17(22)13-4-8-15(9-5-13)19-12(2)21/h4-11H,3H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4884 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.27326	SlogP: 3.074	Reactive groups: 0

Topological Properties
Globularity: 0.00886856	Sterimol/B1: 2.48905	Sterimol/B2: 2.89022	Sterimol/B3: 2.90717
Sterimol/B4: 4.8667	Sterimol/L: 22.0207

Surface and Volume Properties
Accessible surface: 620.69	Positive charged surface: 374.921	Negative charged surface: 245.768	Volume: 312.125
Hydrophobic surface: 467.898	Hydrophilic surface: 152.792

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.