MMsINC Database Search


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MMsINC code: MMs00920413

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

o1nc(cc1CCC)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C15H18N2O2/c1-3-7-13-10-14(17-19-13)15(18)16-11(2)12-8-5-4-6-9-12/h4-6,8-11H,3,7H2,1-2H3,(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4413 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.45577	SlogP: 3.21357	Reactive groups: 0

Topological Properties
Globularity: 0.0526554	Sterimol/B1: 2.95698	Sterimol/B2: 3.40705	Sterimol/B3: 3.80216
Sterimol/B4: 5.21068	Sterimol/L: 16.6672

Surface and Volume Properties
Accessible surface: 529.714	Positive charged surface: 317.399	Negative charged surface: 212.315	Volume: 262.125
Hydrophobic surface: 417.186	Hydrophilic surface: 112.528

Pharmacophoric Properties
Hydrogen bond donors: 1	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.