MMsINC Database Search


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MMsINC code: MMs02858722

Type: Neutral
Formula: C₁₃H₂₃N₂+

SMILES:

[N+](CCc1ncccc1)(CC)(CC)CC

InChI:

InChI=1/C13H23N2/c1-4-15(5-2,6-3)12-10-13-9-7-8-11-14-13/h7-9,11H,4-6,10,12H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2024 kcal/mol

Physical Properties
Molecular Weight: 207.341 g/mol	logS: -1.06383	SlogP: 2.50057	Reactive groups: 0

Topological Properties
Globularity: 0.120521	Sterimol/B1: 2.7145	Sterimol/B2: 4.00127	Sterimol/B3: 4.62685
Sterimol/B4: 4.91113	Sterimol/L: 13.3416

Surface and Volume Properties
Accessible surface: 439.731	Positive charged surface: 319.709	Negative charged surface: 120.022	Volume: 235.625
Hydrophobic surface: 356.011	Hydrophilic surface: 83.72

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.