MMsINC Database Search


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MMsINC code: MMs02380627

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

[nH]1c2c(cccc2C)c(C2Nc3c(C2)cccc3)c1C

InChI:

InChI=1/C18H18N2/c1-11-6-5-8-14-17(12(2)19-18(11)14)16-10-13-7-3-4-9-15(13)20-16/h3-9,16,19-20H,10H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5403 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -3.89687	SlogP: 4.58951	Reactive groups: 0

Topological Properties
Globularity: 0.0792972	Sterimol/B1: 2.7304	Sterimol/B2: 3.49768	Sterimol/B3: 4.09872
Sterimol/B4: 6.03691	Sterimol/L: 14.8012

Surface and Volume Properties
Accessible surface: 500.404	Positive charged surface: 309.974	Negative charged surface: 185.279	Volume: 273.125
Hydrophobic surface: 455.572	Hydrophilic surface: 44.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.