MMsINC Database Search


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MMsINC code: MMs02095819

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C(=O)c1n2c(nc1-c1ccccc1)C(=CC=C2)C)CC

InChI:

InChI=1/C17H16N2O2/c1-3-21-17(20)15-14(13-9-5-4-6-10-13)18-16-12(2)8-7-11-19(15)16/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1149 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.88971	SlogP: 3.6144	Reactive groups: 0

Topological Properties
Globularity: 0.0499573	Sterimol/B1: 2.51995	Sterimol/B2: 2.70533	Sterimol/B3: 3.0625
Sterimol/B4: 10.7446	Sterimol/L: 13.7622

Surface and Volume Properties
Accessible surface: 523.089	Positive charged surface: 322.012	Negative charged surface: 201.078	Volume: 276.875
Hydrophobic surface: 467.96	Hydrophilic surface: 55.129

Pharmacophoric Properties
Hydrogen bond donors: 0	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.