MMsINC Database Search


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MMsINC code: MMs02815824

Type: Neutral
Formula: C₁₇H₁₆N₂

SMILES:

n1c2c(cc(C)c1N(C)c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2938 kcal/mol

Physical Properties
Molecular Weight: 248.329 g/mol	logS: -4.19642	SlogP: 4.31112	Reactive groups: 0

Topological Properties
Globularity: 0.18815	Sterimol/B1: 2.46279	Sterimol/B2: 2.55182	Sterimol/B3: 5.65808
Sterimol/B4: 6.26058	Sterimol/L: 14.3854

Surface and Volume Properties
Accessible surface: 486.699	Positive charged surface: 292.755	Negative charged surface: 189.221	Volume: 263
Hydrophobic surface: 473.32	Hydrophilic surface: 13.379

Pharmacophoric Properties
Hydrogen bond donors: 0	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.