MMsINC Database Search


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MMsINC code: MMs02816529

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n1(c2c(cccc2)c(C2Nc3c(C2)cccc3)c1C)C

InChI:

InChI=1/C18H18N2/c1-12-18(14-8-4-6-10-17(14)20(12)2)16-11-13-7-3-5-9-15(13)19-16/h3-10,16,19H,11H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3866 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -3.63041	SlogP: 4.65069	Reactive groups: 0

Topological Properties
Globularity: 0.104647	Sterimol/B1: 1.99229	Sterimol/B2: 3.58813	Sterimol/B3: 4.09934
Sterimol/B4: 8.53115	Sterimol/L: 13.5306

Surface and Volume Properties
Accessible surface: 495.017	Positive charged surface: 317.269	Negative charged surface: 174.699	Volume: 274.875
Hydrophobic surface: 465.748	Hydrophilic surface: 29.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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.