MMsINC Database Search


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MMsINC code: MMs00065896

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(C(C(=O)NCc1cccnc1)c1ccccc1)C

InChI:

InChI=1/C15H16N2O2/c1-19-14(13-7-3-2-4-8-13)15(18)17-11-12-6-5-9-16-10-12/h2-10,14H,11H2,1H3,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0632 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.18341	SlogP: 2.4474	Reactive groups: 0

Topological Properties
Globularity: 0.124793	Sterimol/B1: 2.12561	Sterimol/B2: 3.15311	Sterimol/B3: 3.94192
Sterimol/B4: 8.7301	Sterimol/L: 13.1865

Surface and Volume Properties
Accessible surface: 516.171	Positive charged surface: 359.199	Negative charged surface: 156.972	Volume: 257.625
Hydrophobic surface: 460.472	Hydrophilic surface: 55.699

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.