MMsINC Database Search


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MMsINC code: MMs00910123

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=C(NC(C(C)C)C(=O)NC)c1ccccc1

InChI:

InChI=1/C13H18N2O2/c1-9(2)11(13(17)14-3)15-12(16)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,17)(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.405 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.43433	SlogP: 1.187	Reactive groups: 0

Topological Properties
Globularity: 0.124594	Sterimol/B1: 2.09029	Sterimol/B2: 3.87942	Sterimol/B3: 5.17201
Sterimol/B4: 5.49269	Sterimol/L: 14.3453

Surface and Volume Properties
Accessible surface: 468.065	Positive charged surface: 312.044	Negative charged surface: 156.022	Volume: 240
Hydrophobic surface: 366.168	Hydrophilic surface: 101.897

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.