MMsINC Database Search


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MMsINC code: MMs00439636

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

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

InChI:

InChI=1/C16H18N2O2/c1-13-9-10-17-15(12-13)18-16(19)8-5-11-20-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.066 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.04242	SlogP: 3.18772	Reactive groups: 0

Topological Properties
Globularity: 0.00680448	Sterimol/B1: 2.53073	Sterimol/B2: 2.63088	Sterimol/B3: 2.91174
Sterimol/B4: 5.48488	Sterimol/L: 19.5751

Surface and Volume Properties
Accessible surface: 549.935	Positive charged surface: 371.042	Negative charged surface: 178.894	Volume: 276.25
Hydrophobic surface: 483.775	Hydrophilic surface: 66.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.