MMsINC Database Search


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MMsINC code: MMs00596076

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(C(=O)c1ccc(NCc2ccncc2)cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9464 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.40004	SlogP: 3.1368	Reactive groups: 0

Topological Properties
Globularity: 0.0401206	Sterimol/B1: 2.03629	Sterimol/B2: 3.62218	Sterimol/B3: 3.62295
Sterimol/B4: 5.87355	Sterimol/L: 17.7728

Surface and Volume Properties
Accessible surface: 523.908	Positive charged surface: 364.999	Negative charged surface: 158.909	Volume: 255.875
Hydrophobic surface: 426.273	Hydrophilic surface: 97.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.