MMsINC Database Search


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MMsINC code: MMs02663200

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CC(=O)Nc1ncc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C15H16N2O2/c1-11-3-6-13(7-4-11)19-10-15(18)17-14-8-5-12(2)9-16-14/h3-9H,10H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3384 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.1192	SlogP: 2.71594	Reactive groups: 0

Topological Properties
Globularity: 0.00605122	Sterimol/B1: 2.54109	Sterimol/B2: 2.54169	Sterimol/B3: 3.86156
Sterimol/B4: 4.24497	Sterimol/L: 18.3225

Surface and Volume Properties
Accessible surface: 531.136	Positive charged surface: 337.566	Negative charged surface: 193.57	Volume: 257.375
Hydrophobic surface: 456.346	Hydrophilic surface: 74.79

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.