MMsINC Database Search


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MMsINC code: MMs03376643

Type: Ionized
Formula: C₁₅H₂₁N₂+

SMILES:

[NH+]1(CCCCC1)C(C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H20N2/c1-12(17-9-5-2-6-10-17)14-11-16-15-8-4-3-7-13(14)15/h3-4,7-8,11-12,16H,2,5-6,9-10H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0929 kcal/mol

Physical Properties
Molecular Weight: 229.347 g/mol	logS: -2.6032	SlogP: 2.3932	Reactive groups: 0

Topological Properties
Globularity: 0.180914	Sterimol/B1: 2.01187	Sterimol/B2: 3.43637	Sterimol/B3: 4.78877
Sterimol/B4: 7.01014	Sterimol/L: 13.593

Surface and Volume Properties
Accessible surface: 470.887	Positive charged surface: 339.797	Negative charged surface: 129.013	Volume: 252.75
Hydrophobic surface: 403.469	Hydrophilic surface: 67.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs03376642
PUBCHEM-ZINC05763307