MMsINC Database Search


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MMsINC code: MMs02663785

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C(C(=O)Nc1nccc(c1)C)C)c1ccccc1C

InChI:

InChI=1/C16H18N2O2/c1-11-8-9-17-15(10-11)18-16(19)13(3)20-14-7-5-4-6-12(14)2/h4-10,13H,1-3H3,(H,17,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4874 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.44641	SlogP: 3.10444	Reactive groups: 0

Topological Properties
Globularity: 0.0341536	Sterimol/B1: 2.67374	Sterimol/B2: 3.43884	Sterimol/B3: 4.08508
Sterimol/B4: 5.42894	Sterimol/L: 16.9047

Surface and Volume Properties
Accessible surface: 532.683	Positive charged surface: 342.66	Negative charged surface: 190.022	Volume: 274.25
Hydrophobic surface: 457.927	Hydrophilic surface: 74.756

Pharmacophoric Properties
Hydrogen bond donors: 1	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.