MMsINC Database Search


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MMsINC code: MMs01073335

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O1CCN(CC1)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H16N2O2/c17-14(10-16-5-7-18-8-6-16)12-9-15-13-4-2-1-3-11(12)13/h1-4,9,15H,5-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4469 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.16906	SlogP: 1.6828	Reactive groups: 0

Topological Properties
Globularity: 0.0364175	Sterimol/B1: 2.51569	Sterimol/B2: 2.75096	Sterimol/B3: 3.59877
Sterimol/B4: 6.04713	Sterimol/L: 14.9716

Surface and Volume Properties
Accessible surface: 469.602	Positive charged surface: 325.265	Negative charged surface: 138.494	Volume: 235.875
Hydrophobic surface: 387.606	Hydrophilic surface: 81.996

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.