MMsINC Database Search


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MMsINC code: MMs00171936

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(C(CC)C(=O)Nc1ncccc1)c1ccccc1

InChI:

InChI=1/C15H16N2O2/c1-2-13(19-12-8-4-3-5-9-12)15(18)17-14-10-6-7-11-16-14/h3-11,13H,2H2,1H3,(H,16,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1223 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.01379	SlogP: 2.8777	Reactive groups: 0

Topological Properties
Globularity: 0.073245	Sterimol/B1: 2.29738	Sterimol/B2: 2.51268	Sterimol/B3: 4.8454
Sterimol/B4: 6.06647	Sterimol/L: 15.9373

Surface and Volume Properties
Accessible surface: 499.577	Positive charged surface: 313.36	Negative charged surface: 186.217	Volume: 253.25
Hydrophobic surface: 421.65	Hydrophilic surface: 77.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.