MMsINC Database Search


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MMsINC code: MMs00598359

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C(CC)C(=O)Nc1nccc(c1)C)c1ccccc1

InChI:

InChI=1/C16H18N2O2/c1-3-14(20-13-7-5-4-6-8-13)16(19)18-15-11-12(2)9-10-17-15/h4-11,14H,3H2,1-2H3,(H,17,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3793 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.48771	SlogP: 3.18612	Reactive groups: 0

Topological Properties
Globularity: 0.0595953	Sterimol/B1: 2.3823	Sterimol/B2: 2.75346	Sterimol/B3: 4.86328
Sterimol/B4: 6.80833	Sterimol/L: 16.5526

Surface and Volume Properties
Accessible surface: 530.546	Positive charged surface: 338.123	Negative charged surface: 192.423	Volume: 271.875
Hydrophobic surface: 451.099	Hydrophilic surface: 79.447

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.