MMsINC Database Search


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MMsINC code: MMs03168905

Type: Ionized
Formula: C₁₅H₂₁N₂+

SMILES:

[NH+]1(CC(CCC1)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H20N2/c1-12-5-4-8-17(10-12)11-13-9-16-15-7-3-2-6-14(13)15/h2-3,6-7,9,12,16H,4-5,8,10-11H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8659 kcal/mol

Physical Properties
Molecular Weight: 229.347 g/mol	logS: -2.47776	SlogP: 2.2491	Reactive groups: 0

Topological Properties
Globularity: 0.108074	Sterimol/B1: 2.78619	Sterimol/B2: 4.13775	Sterimol/B3: 4.36086
Sterimol/B4: 4.43637	Sterimol/L: 14.7201

Surface and Volume Properties
Accessible surface: 474.787	Positive charged surface: 342.85	Negative charged surface: 129.074	Volume: 251.25
Hydrophobic surface: 394.608	Hydrophilic surface: 80.179

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

search links for this molecule:

Parent related molecule:

MMs03168904
PUBCHEM-ZINC04773141