MMsINC Database Search


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MMsINC code: MMs00087132

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C15H16N2O2/c1-3-19-13-9-7-12(8-10-13)15(18)17-14-6-4-5-11(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)=61.5668 kcal/mol

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

Topological Properties
Globularity: 0.00703445	Sterimol/B1: 2.433	Sterimol/B2: 2.46987	Sterimol/B3: 4.16054
Sterimol/B4: 4.55938	Sterimol/L: 17.1177

Surface and Volume Properties
Accessible surface: 513.848	Positive charged surface: 320.043	Negative charged surface: 193.806	Volume: 256.375
Hydrophobic surface: 433.559	Hydrophilic surface: 80.289

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.