MMsINC Database Search


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MMsINC code: MMs00141083

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)N1CCCC1

InChI:

InChI=1/C14H14N2O2/c17-14(16-8-4-5-9-16)12-10-13(18-15-12)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7796 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -3.17185	SlogP: 2.5776	Reactive groups: 0

Topological Properties
Globularity: 0.0140752	Sterimol/B1: 2.71146	Sterimol/B2: 2.96697	Sterimol/B3: 3.62053
Sterimol/B4: 4.25904	Sterimol/L: 16.0888

Surface and Volume Properties
Accessible surface: 474.741	Positive charged surface: 294.079	Negative charged surface: 180.663	Volume: 234.375
Hydrophobic surface: 415.928	Hydrophilic surface: 58.813

Pharmacophoric Properties
Hydrogen bond donors: 0	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.