MMsINC Database Search


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MMsINC code: MMs01740387

Type: Neutral
Formula: C₁₂H₁₉N₂+

SMILES:

[N+]=1(CCn2c(ccc2)C=1CCC)CC

InChI:

InChI=1/C12H19N2/c1-3-6-11-12-7-5-8-14(12)10-9-13(11)4-2/h5,7-8H,3-4,6,9-10H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6115 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.34473	SlogP: 2.3897	Reactive groups: 0

Topological Properties
Globularity: 0.131291	Sterimol/B1: 2.4794	Sterimol/B2: 2.62796	Sterimol/B3: 3.54337
Sterimol/B4: 6.803	Sterimol/L: 11.2565

Surface and Volume Properties
Accessible surface: 418.475	Positive charged surface: 300.019	Negative charged surface: 118.456	Volume: 215.875
Hydrophobic surface: 346.323	Hydrophilic surface: 72.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.