MMsINC Database Search


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MMsINC code: MMs00285565

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(C)c1ccccc1C(=O)Nc1nc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0036 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.77176	SlogP: 2.65092	Reactive groups: 0

Topological Properties
Globularity: 0.00844313	Sterimol/B1: 2.44581	Sterimol/B2: 2.51506	Sterimol/B3: 2.99933
Sterimol/B4: 6.95226	Sterimol/L: 14.1031

Surface and Volume Properties
Accessible surface: 478.66	Positive charged surface: 316.654	Negative charged surface: 162.006	Volume: 240.25
Hydrophobic surface: 428.377	Hydrophilic surface: 50.283

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.