MMsINC Database Search


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MMsINC code: MMs00631455

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C)c1c2nc(cc(Nc3ccccc3O)c2ccc1)C

InChI:

InChI=1/C17H16N2O2/c1-11-10-14(19-13-7-3-4-8-15(13)20)12-6-5-9-16(21-2)17(12)18-11/h3-10,20H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.591 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.59556	SlogP: 4.00102	Reactive groups: 0

Topological Properties
Globularity: 0.0432858	Sterimol/B1: 2.09069	Sterimol/B2: 2.9006	Sterimol/B3: 3.65979
Sterimol/B4: 8.3244	Sterimol/L: 15.7275

Surface and Volume Properties
Accessible surface: 524.181	Positive charged surface: 344.289	Negative charged surface: 174.302	Volume: 272.375
Hydrophobic surface: 445.429	Hydrophilic surface: 78.752

Pharmacophoric Properties
Hydrogen bond donors: 2	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.