MMsINC Database Search


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MMsINC code: MMs00760209

Type: Tautomer
Formula: C₁₈H₁₆N₂

SMILES:

n1c2c(n(CC=C)c1\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C18H16N2/c1-2-14-20-17-11-7-6-10-16(17)19-18(20)13-12-15-8-4-3-5-9-15/h2-13H,1,14H2/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.78 kcal/mol

Physical Properties
Molecular Weight: 260.34 g/mol	logS: -4.27392	SlogP: 4.6591	Reactive groups: 0

Topological Properties
Globularity: 0.0252346	Sterimol/B1: 2.097	Sterimol/B2: 2.40347	Sterimol/B3: 3.64605
Sterimol/B4: 8.45663	Sterimol/L: 16.0747

Surface and Volume Properties
Accessible surface: 526.005	Positive charged surface: 283.095	Negative charged surface: 242.91	Volume: 278.125
Hydrophobic surface: 452.55	Hydrophilic surface: 73.455

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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Parent related molecule:

MMs00760208
CHEMBRIDGE-ZINC04032339