MMsINC Database Search


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MMsINC code: MMs02239218

Type: Neutral
Formula: C₁₈H₁₇N₂+

SMILES:

[n+]1(cc2c(cc1)c(c1[nH]c3c(c1c2C)cccc3)C)C

InChI:

InChI=1/C18H16N2/c1-11-15-10-20(3)9-8-13(15)12(2)18-17(11)14-6-4-5-7-16(14)19-18/h4-10H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0872 kcal/mol

Physical Properties
Molecular Weight: 261.348 g/mol	logS: -4.64521	SlogP: 4.27484	Reactive groups: 0

Topological Properties
Globularity: 0.0118127	Sterimol/B1: 1.969	Sterimol/B2: 2.51234	Sterimol/B3: 2.52077
Sterimol/B4: 7.77713	Sterimol/L: 15.0124

Surface and Volume Properties
Accessible surface: 485.663	Positive charged surface: 314.145	Negative charged surface: 148.426	Volume: 269.25
Hydrophobic surface: 417.796	Hydrophilic surface: 67.867

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

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.