MMsINC Database Search


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MMsINC code: MMs02260660

Type: Neutral
Formula: C₁₅H₁₅N₂+

SMILES:

[n+]12c(n(C)c(c1)-c1ccccc1)c(ccc2)C

InChI:

InChI=1/C15H15N2/c1-12-7-6-10-17-11-14(16(2)15(12)17)13-8-4-3-5-9-13/h3-11H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3956 kcal/mol

Physical Properties
Molecular Weight: 223.299 g/mol	logS: -4.03256	SlogP: 3.09842	Reactive groups: 0

Topological Properties
Globularity: 0.0194014	Sterimol/B1: 2.00761	Sterimol/B2: 2.25684	Sterimol/B3: 2.67127
Sterimol/B4: 6.71167	Sterimol/L: 13.82

Surface and Volume Properties
Accessible surface: 439.559	Positive charged surface: 298.239	Negative charged surface: 141.32	Volume: 233.25
Hydrophobic surface: 371.778	Hydrophilic surface: 67.781

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.