MMsINC Database Search


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MMsINC code: MMs00216309

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(C)c1ccc(cc1NC(=O)c1ccncc1)C

InChI:

InChI=1/C14H14N2O2/c1-10-3-4-13(18-2)12(9-10)16-14(17)11-5-7-15-8-6-11/h3-9H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.777 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.62103	SlogP: 2.65092	Reactive groups: 0

Topological Properties
Globularity: 0.0239336	Sterimol/B1: 2.04359	Sterimol/B2: 2.36195	Sterimol/B3: 2.94051
Sterimol/B4: 8.8322	Sterimol/L: 13.4956

Surface and Volume Properties
Accessible surface: 474.773	Positive charged surface: 335.025	Negative charged surface: 139.748	Volume: 236.125
Hydrophobic surface: 418.893	Hydrophilic surface: 55.88

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.