MMsINC Database Search


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MMsINC code: MMs02629803

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CC)c1ccccc1C(=O)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6863 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.41836	SlogP: 2.6767	Reactive groups: 0

Topological Properties
Globularity: 0.0464488	Sterimol/B1: 1.969	Sterimol/B2: 3.43183	Sterimol/B3: 3.8065
Sterimol/B4: 8.00566	Sterimol/L: 15.8678

Surface and Volume Properties
Accessible surface: 515.762	Positive charged surface: 356.285	Negative charged surface: 159.477	Volume: 257
Hydrophobic surface: 435.82	Hydrophilic surface: 79.942

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.