MMsINC Database Search


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MMsINC code: MMs02663576

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CC(=O)Nc1ncc(cc1)C)c1ccccc1C

InChI:

InChI=1/C15H16N2O2/c1-11-7-8-14(16-9-11)17-15(18)10-19-13-6-4-3-5-12(13)2/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)=67.5151 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.80575	SlogP: 2.71594	Reactive groups: 0

Topological Properties
Globularity: 0.00726595	Sterimol/B1: 2.22599	Sterimol/B2: 2.62246	Sterimol/B3: 3.6059
Sterimol/B4: 5.09803	Sterimol/L: 17.2857

Surface and Volume Properties
Accessible surface: 520.917	Positive charged surface: 336.073	Negative charged surface: 184.844	Volume: 256.125
Hydrophobic surface: 456.037	Hydrophilic surface: 64.88

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.