MMsINC Database Search


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MMsINC code: MMs00113701

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NCc1ccncc1

InChI:

InChI=1/C15H16N2O2/c1-19-14-4-2-12(3-5-14)10-15(18)17-11-13-6-8-16-9-7-13/h2-9H,10-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7226 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.15262	SlogP: 2.21547	Reactive groups: 0

Topological Properties
Globularity: 0.0353991	Sterimol/B1: 2.60898	Sterimol/B2: 3.02137	Sterimol/B3: 3.94543
Sterimol/B4: 4.80692	Sterimol/L: 17.589

Surface and Volume Properties
Accessible surface: 523.496	Positive charged surface: 382.433	Negative charged surface: 141.064	Volume: 255.875
Hydrophobic surface: 449.218	Hydrophilic surface: 74.278

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.