MMsINC Database Search


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MMsINC code: MMs00178092

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C16H18N2O2/c19-16(17-13-9-5-2-6-10-13)14-11-15(20-18-14)12-7-3-1-4-8-12/h1,3-4,7-8,11,13H,2,5-6,9-10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.312 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -4.1966	SlogP: 3.4041	Reactive groups: 0

Topological Properties
Globularity: 0.0275693	Sterimol/B1: 3.21666	Sterimol/B2: 3.22536	Sterimol/B3: 3.48552
Sterimol/B4: 3.90911	Sterimol/L: 18.0593

Surface and Volume Properties
Accessible surface: 527.284	Positive charged surface: 325.096	Negative charged surface: 202.188	Volume: 269.125
Hydrophobic surface: 451.834	Hydrophilic surface: 75.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.