MMsINC Database Search


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MMsINC code: MMs01844160

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O=C1N(CCCO)C(=Nc2c1cccc2)c1ccccc1

InChI:

InChI=1/C17H16N2O2/c20-12-6-11-19-16(13-7-2-1-3-8-13)18-15-10-5-4-9-14(15)17(19)21/h1-5,7-10,20H,6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6752 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.85259	SlogP: 2.6031	Reactive groups: 0

Topological Properties
Globularity: 0.0997272	Sterimol/B1: 2.15282	Sterimol/B2: 3.46199	Sterimol/B3: 3.5032
Sterimol/B4: 7.77577	Sterimol/L: 13.3918

Surface and Volume Properties
Accessible surface: 511.208	Positive charged surface: 317.261	Negative charged surface: 193.947	Volume: 273.125
Hydrophobic surface: 417.721	Hydrophilic surface: 93.487

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.