MMsINC Database Search


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MMsINC code: MMs02235068

Type: Neutral
Formula: C₁₈H₁₇N₂+

SMILES:

[n+]1(ccc2c(cc3c([nH]c4c3cccc4)c2C)c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5849 kcal/mol

Physical Properties
Molecular Weight: 261.348 g/mol	logS: -4.48468	SlogP: 4.27484	Reactive groups: 0

Topological Properties
Globularity: 0.0112954	Sterimol/B1: 1.969	Sterimol/B2: 2.51271	Sterimol/B3: 2.51514
Sterimol/B4: 7.82114	Sterimol/L: 15.0339

Surface and Volume Properties
Accessible surface: 480.118	Positive charged surface: 302.386	Negative charged surface: 157.551	Volume: 272.75
Hydrophobic surface: 421.39	Hydrophilic surface: 58.728

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.