MMsINC Database Search


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MMsINC code: MMs00781871

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

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

InChI:

InChI=1/C18H18N2O3/c1-3-17(22)19-15-10-6-14(7-11-15)18(23)20-16-8-4-13(5-9-16)12(2)21/h4-11H,3H2,1-2H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.552 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.07836	SlogP: 3.49	Reactive groups: 0

Topological Properties
Globularity: 0.0104644	Sterimol/B1: 2.1944	Sterimol/B2: 2.51673	Sterimol/B3: 2.80666
Sterimol/B4: 6.13053	Sterimol/L: 20.1805

Surface and Volume Properties
Accessible surface: 584.443	Positive charged surface: 343.008	Negative charged surface: 241.435	Volume: 302.75
Hydrophobic surface: 443.106	Hydrophilic surface: 141.337

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.