MMsINC Database Search


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MMsINC code: MMs03196955

Type: Neutral
Formula: C₁₇H₁₆N₂

SMILES:

n1ccccc1CNCc1c2c(ccc1)cccc2

InChI:

InChI=1/C17H16N2/c1-2-10-17-14(6-1)7-5-8-15(17)12-18-13-16-9-3-4-11-19-16/h1-11,18H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5487 kcal/mol

Physical Properties
Molecular Weight: 248.329 g/mol	logS: -3.66594	SlogP: 4.0574	Reactive groups: 0

Topological Properties
Globularity: 0.0996592	Sterimol/B1: 2.47682	Sterimol/B2: 3.04967	Sterimol/B3: 3.86816
Sterimol/B4: 7.13532	Sterimol/L: 14.0513

Surface and Volume Properties
Accessible surface: 506.615	Positive charged surface: 306.39	Negative charged surface: 190.011	Volume: 261.25
Hydrophobic surface: 474.784	Hydrophilic surface: 31.831

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03196956
PUBCHEM-ZINC05069179