MMsINC Database Search


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MMsINC code: MMs01666777

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=C(NCc1ccccc1)C(NC(=O)C)C(C)C

InChI:

InChI=1/C14H20N2O2/c1-10(2)13(16-11(3)17)14(18)15-9-12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3,(H,15,18)(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5754 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -2.44169	SlogP: 1.7299	Reactive groups: 0

Topological Properties
Globularity: 0.0917991	Sterimol/B1: 2.45508	Sterimol/B2: 2.7411	Sterimol/B3: 4.97087
Sterimol/B4: 5.97754	Sterimol/L: 15.4279

Surface and Volume Properties
Accessible surface: 507.694	Positive charged surface: 320.039	Negative charged surface: 187.656	Volume: 257.375
Hydrophobic surface: 395.191	Hydrophilic surface: 112.503

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.