MMsINC Database Search


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MMsINC code: MMs02755221

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(CC(=O)Nc1ncc(cc1)C)c1ccccc1

InChI:

InChI=1/C14H14N2O2/c1-11-7-8-13(15-9-11)16-14(17)10-18-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.706 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.64528	SlogP: 2.40752	Reactive groups: 0

Topological Properties
Globularity: 0.00528437	Sterimol/B1: 2.22915	Sterimol/B2: 2.51928	Sterimol/B3: 3.22326
Sterimol/B4: 4.82028	Sterimol/L: 17.3289

Surface and Volume Properties
Accessible surface: 498.594	Positive charged surface: 311.986	Negative charged surface: 186.609	Volume: 238.625
Hydrophobic surface: 426.857	Hydrophilic surface: 71.737

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.