MMsINC Database Search


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MMsINC code: MMs00365812

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N)C1CCCCC1

InChI:

InChI=1/C14H18N2O2/c15-13(17)10-6-8-12(9-7-10)16-14(18)11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.761 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -3.69361	SlogP: 2.3043	Reactive groups: 0

Topological Properties
Globularity: 0.0302606	Sterimol/B1: 2.49231	Sterimol/B2: 2.84865	Sterimol/B3: 3.3562
Sterimol/B4: 5.22465	Sterimol/L: 16.1478

Surface and Volume Properties
Accessible surface: 481.281	Positive charged surface: 324.275	Negative charged surface: 157.005	Volume: 243.375
Hydrophobic surface: 344.034	Hydrophilic surface: 137.247

Pharmacophoric Properties
Hydrogen bond donors: 2	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.