MMsINC Database Search


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MMsINC code: MMs00284737

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CC)c1ccc(NC(=O)C(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C18H20N2O3/c1-2-23-16-10-8-15(9-11-16)20-18(22)17(21)19-13-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5076 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.9665	SlogP: 2.38267	Reactive groups: 0

Topological Properties
Globularity: 0.0201637	Sterimol/B1: 2.98344	Sterimol/B2: 3.48809	Sterimol/B3: 3.62295
Sterimol/B4: 4.23896	Sterimol/L: 22.1692

Surface and Volume Properties
Accessible surface: 615.477	Positive charged surface: 385.835	Negative charged surface: 229.642	Volume: 310.75
Hydrophobic surface: 486.547	Hydrophilic surface: 128.93

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.