MMsINC Database Search


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MMsINC code: MMs02754824

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

Oc1cc(ccc1NC(=O)c1cccnc1)C(CC)C

InChI:

InChI=1/C16H18N2O2/c1-3-11(2)12-6-7-14(15(19)9-12)18-16(20)13-5-4-8-17-10-13/h4-11,19H,3H2,1-2H3,(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4015 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.75436	SlogP: 3.553	Reactive groups: 0

Topological Properties
Globularity: 0.0418067	Sterimol/B1: 2.41629	Sterimol/B2: 3.37501	Sterimol/B3: 4.83428
Sterimol/B4: 5.09994	Sterimol/L: 17.1625

Surface and Volume Properties
Accessible surface: 517.616	Positive charged surface: 352.313	Negative charged surface: 165.303	Volume: 269.75
Hydrophobic surface: 381.33	Hydrophilic surface: 136.286

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.