MMsINC Database Search


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MMsINC code: MMs00134830

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

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

InChI:

InChI=1/C15H16N2O2/c1-3-19-13-9-5-4-8-12(13)15(18)17-14-10-6-7-11(2)16-14/h4-10H,3H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.754 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.09897	SlogP: 3.04102	Reactive groups: 0

Topological Properties
Globularity: 0.0117762	Sterimol/B1: 2.11344	Sterimol/B2: 2.39586	Sterimol/B3: 2.48515
Sterimol/B4: 8.93983	Sterimol/L: 13.78

Surface and Volume Properties
Accessible surface: 512.766	Positive charged surface: 330.942	Negative charged surface: 181.823	Volume: 256.625
Hydrophobic surface: 443.293	Hydrophilic surface: 69.473

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.