MMsINC Database Search


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MMsINC code: MMs02380625

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

[nH]1c2c(cccc2)c(C2Nc3c(C2)cccc3C)c1C

InChI:

InChI=1/C18H18N2/c1-11-6-5-7-13-10-16(20-18(11)13)17-12(2)19-15-9-4-3-8-14(15)17/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)=108.938 kcal/mol

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

Topological Properties
Globularity: 0.16984	Sterimol/B1: 2.09653	Sterimol/B2: 4.49349	Sterimol/B3: 5.92261
Sterimol/B4: 6.55862	Sterimol/L: 13.5656

Surface and Volume Properties
Accessible surface: 509.084	Positive charged surface: 305.448	Negative charged surface: 199.896	Volume: 273.875
Hydrophobic surface: 471.214	Hydrophilic surface: 37.87

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.