MMsINC Database Search


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MMsINC code: MMs00097841

Type: Neutral
Formula: C₁₄H₁₉N₂+

SMILES:

[nH+]1c2c(cccc2)c(N)c(CC)c1CCC

InChI:

InChI=1/C14H18N2/c1-3-7-12-10(4-2)14(15)11-8-5-6-9-13(11)16-12/h5-6,8-9H,3-4,7H2,1-2H3,(H2,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7367 kcal/mol

Physical Properties
Molecular Weight: 215.32 g/mol	logS: -3.37598	SlogP: 2.75094	Reactive groups: 0

Topological Properties
Globularity: 0.0785486	Sterimol/B1: 2.5501	Sterimol/B2: 2.84864	Sterimol/B3: 3.75514
Sterimol/B4: 6.91824	Sterimol/L: 13.1473

Surface and Volume Properties
Accessible surface: 456.429	Positive charged surface: 310.459	Negative charged surface: 140.654	Volume: 238.75
Hydrophobic surface: 351.173	Hydrophilic surface: 105.256

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

MMs00097842
ASINEX-ZINC00243399