MMsINC Database Search


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MMsINC code: MMs02886443

Type: Neutral
Formula: C₁₆H₁₅N₂+

SMILES:

[n+]12c(nc(cc1)-c1ccc(cc1C)C)cccc2

InChI:

InChI=1/C16H15N2/c1-12-6-7-14(13(2)11-12)15-8-10-18-9-4-3-5-16(18)17-15/h3-11H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9897 kcal/mol

Physical Properties
Molecular Weight: 235.31 g/mol	logS: -5.22456	SlogP: 3.10414	Reactive groups: 0

Topological Properties
Globularity: 0.0448228	Sterimol/B1: 2.61844	Sterimol/B2: 3.38103	Sterimol/B3: 3.97821
Sterimol/B4: 4.21046	Sterimol/L: 15.0874

Surface and Volume Properties
Accessible surface: 468.924	Positive charged surface: 300.468	Negative charged surface: 164.683	Volume: 245.25
Hydrophobic surface: 417.948	Hydrophilic surface: 50.976

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.