MMsINC Database Search


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MMsINC code: MMs03018247

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.904 kcal/mol

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

Topological Properties
Globularity: 0.104773	Sterimol/B1: 2.07808	Sterimol/B2: 3.57571	Sterimol/B3: 4.1104
Sterimol/B4: 8.53077	Sterimol/L: 13.5005

Surface and Volume Properties
Accessible surface: 498.61	Positive charged surface: 319.39	Negative charged surface: 175.92	Volume: 275.625
Hydrophobic surface: 468.941	Hydrophilic surface: 29.669

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.