MMsINC Database Search


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MMsINC code: MMs01752506

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1ccccc1Nc1cc(nc2c1cccc2C)C

InChI:

InChI=1/C17H16N2O/c1-11-6-5-7-13-15(10-12(2)18-17(11)13)19-14-8-3-4-9-16(14)20/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)=97.2825 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.70565	SlogP: 4.30084	Reactive groups: 0

Topological Properties
Globularity: 0.0593615	Sterimol/B1: 2.85286	Sterimol/B2: 3.6354	Sterimol/B3: 5.20656
Sterimol/B4: 5.50701	Sterimol/L: 14.1414

Surface and Volume Properties
Accessible surface: 496.578	Positive charged surface: 300.649	Negative charged surface: 191.326	Volume: 265.375
Hydrophobic surface: 433.329	Hydrophilic surface: 63.249

Pharmacophoric Properties
Hydrogen bond donors: 2	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.