MMsINC Database Search


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MMsINC code: MMs00630591

Type: Neutral
Formula: C₁₅H₂₂N₃+

SMILES:

[nH+]1c2c(n(CC)c1NC1CCCCC1)cccc2

InChI:

InChI=1/C15H21N3/c1-2-18-14-11-7-6-10-13(14)17-15(18)16-12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.74029 kcal/mol

Physical Properties
Molecular Weight: 244.362 g/mol	logS: -3.87075	SlogP: 3.4863	Reactive groups: 0

Topological Properties
Globularity: 0.0679112	Sterimol/B1: 2.51825	Sterimol/B2: 2.91832	Sterimol/B3: 3.79709
Sterimol/B4: 8.02289	Sterimol/L: 14.4786

Surface and Volume Properties
Accessible surface: 494.403	Positive charged surface: 369.845	Negative charged surface: 124.559	Volume: 264.625
Hydrophobic surface: 432.142	Hydrophilic surface: 62.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00630592
CHEMBRIDGE-ZINC00513462