MMsINC Database Search


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MMsINC code: MMs01870603

Type: Neutral
Formula: C₁₇H₁₆N₂

SMILES:

n1c2c(cccc2)c(cc1Nc1ccccc1C)C

InChI:

InChI=1/C17H16N2/c1-12-7-3-5-9-15(12)18-17-11-13(2)14-8-4-6-10-16(14)19-17/h3-11H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0874 kcal/mol

Physical Properties
Molecular Weight: 248.329 g/mol	logS: -4.53939	SlogP: 4.59524	Reactive groups: 0

Topological Properties
Globularity: 0.0383182	Sterimol/B1: 2.54796	Sterimol/B2: 2.86527	Sterimol/B3: 3.74188
Sterimol/B4: 6.97747	Sterimol/L: 13.7475

Surface and Volume Properties
Accessible surface: 483.099	Positive charged surface: 279.669	Negative charged surface: 198.562	Volume: 258.125
Hydrophobic surface: 456.582	Hydrophilic surface: 26.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.