MMsINC Database Search


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MMsINC code: MMs00439042

Type: Neutral
Formula: C₂₀H₁₈N₂

SMILES:

Nc1ccc(N2Cc3c(-c4c(C2)cccc4)cccc3)cc1

InChI:

InChI=1/C20H18N2/c21-17-9-11-18(12-10-17)22-13-15-5-1-3-7-19(15)20-8-4-2-6-16(20)14-22/h1-12H,13-14,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.349 kcal/mol

Physical Properties
Molecular Weight: 286.378 g/mol	logS: -5.34985	SlogP: 4.9888	Reactive groups: 0

Topological Properties
Globularity: 0.125497	Sterimol/B1: 2.45123	Sterimol/B2: 3.81644	Sterimol/B3: 3.84979
Sterimol/B4: 8.19993	Sterimol/L: 14.8856

Surface and Volume Properties
Accessible surface: 516.367	Positive charged surface: 318.046	Negative charged surface: 194.984	Volume: 290.875
Hydrophobic surface: 437.497	Hydrophilic surface: 78.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.