MMsINC Database Search


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MMsINC code: MMs02232055

Type: Neutral
Formula: C₁₅H₂₅N₂+

SMILES:

[NH+](=C(/N(CC)CC)\c1ccccc1)/C(C)(C)C

InChI:

InChI=1/C15H24N2/c1-6-17(7-2)14(16-15(3,4)5)13-11-9-8-10-12-13/h8-12H,6-7H2,1-5H3/p+1/b16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.851 kcal/mol

Physical Properties
Molecular Weight: 233.379 g/mol	logS: -3.13145	SlogP: 1.6541	Reactive groups: 0

Topological Properties
Globularity: 0.323418	Sterimol/B1: 2.6663	Sterimol/B2: 5.37883	Sterimol/B3: 5.59056
Sterimol/B4: 6.61765	Sterimol/L: 11.6177

Surface and Volume Properties
Accessible surface: 482.531	Positive charged surface: 348.772	Negative charged surface: 133.759	Volume: 274.125
Hydrophobic surface: 387.51	Hydrophilic surface: 95.021

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02232056
NCID-ZINC01572233