MMsINC Database Search


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MMsINC code: MMs02241354

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

[nH]1c2c(cccc2)c(C)c1C1Nc2c(cccc2)C1C

InChI:

InChI=1/C18H18N2/c1-11-13-7-3-5-9-15(13)19-17(11)18-12(2)14-8-4-6-10-16(14)20-18/h3-11,17,19-20H,1-2H3/t11-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1622 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -3.93817	SlogP: 4.84212	Reactive groups: 0

Topological Properties
Globularity: 0.114744	Sterimol/B1: 1.969	Sterimol/B2: 2.92008	Sterimol/B3: 4.4161
Sterimol/B4: 7.22502	Sterimol/L: 14.5617

Surface and Volume Properties
Accessible surface: 493.818	Positive charged surface: 300.392	Negative charged surface: 189.159	Volume: 271.125
Hydrophobic surface: 438.207	Hydrophilic surface: 55.611

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

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.