MMsINC Database Search


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MMsINC code: MMs01624138

Type: Neutral
Formula: C₁₅H₁₉N₂+

SMILES:

[n+]1(c2n(cc1-c1ccccc1)CCCCC2)C

InChI:

InChI=1/C15H19N2/c1-16-14(13-8-4-2-5-9-13)12-17-11-7-3-6-10-15(16)17/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.663 kcal/mol

Physical Properties
Molecular Weight: 227.331 g/mol	logS: -2.76891	SlogP: 3.33157	Reactive groups: 0

Topological Properties
Globularity: 0.0550115	Sterimol/B1: 2.0857	Sterimol/B2: 3.09065	Sterimol/B3: 3.23496
Sterimol/B4: 6.3218	Sterimol/L: 13.9594

Surface and Volume Properties
Accessible surface: 448.547	Positive charged surface: 333.828	Negative charged surface: 114.719	Volume: 244.125
Hydrophobic surface: 399.253	Hydrophilic surface: 49.294

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.