MMsINC Database Search


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MMsINC code: MMs00623951

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CC(NC(=O)c1cc(NC(=O)c2ccccc2)ccc1)C)C

InChI:

InChI=1/C18H20N2O3/c1-13(12-23-2)19-18(22)15-9-6-10-16(11-15)20-17(21)14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3,(H,19,22)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8448 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.97085	SlogP: 2.7036	Reactive groups: 0

Topological Properties
Globularity: 0.0282591	Sterimol/B1: 1.99698	Sterimol/B2: 2.4903	Sterimol/B3: 4.64503
Sterimol/B4: 7.1696	Sterimol/L: 19.3769

Surface and Volume Properties
Accessible surface: 601.852	Positive charged surface: 388.923	Negative charged surface: 212.93	Volume: 308.625
Hydrophobic surface: 507.701	Hydrophilic surface: 94.151

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.