MMsINC Database Search


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MMsINC code: MMs01274680

Type: Tautomer
Formula: C₁₈H₁₆N₂

SMILES:

n1c(cc(cc1N)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C18H16N2/c1-13-7-9-14(10-8-13)16-11-17(20-18(19)12-16)15-5-3-2-4-6-15/h2-12H,1H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0752 kcal/mol

Physical Properties
Molecular Weight: 260.34 g/mol	logS: -5.45436	SlogP: 4.30622	Reactive groups: 0

Topological Properties
Globularity: 0.00311035	Sterimol/B1: 2.10362	Sterimol/B2: 2.5124	Sterimol/B3: 3.71875
Sterimol/B4: 7.37816	Sterimol/L: 15.9304

Surface and Volume Properties
Accessible surface: 517.941	Positive charged surface: 277.257	Negative charged surface: 224.472	Volume: 271.75
Hydrophobic surface: 429.455	Hydrophilic surface: 88.486

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

search links for this molecule:

Parent related molecule:

MMs01274679
ENAMINE-ZINC02649921