MMsINC Database Search


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MMsINC code: MMs00761873

Type: Neutral
Formula: C₁₇H₂₀N₃+

SMILES:

[nH+]1c2c(n(CC)c1Nc1ccccc1CC)cccc2

InChI:

InChI=1/C17H19N3/c1-3-13-9-5-6-10-14(13)18-17-19-15-11-7-8-12-16(15)20(17)4-2/h5-12H,3-4H2,1-2H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8129 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -4.89916	SlogP: 4.04767	Reactive groups: 0

Topological Properties
Globularity: 0.0985131	Sterimol/B1: 2.96252	Sterimol/B2: 3.23639	Sterimol/B3: 4.15023
Sterimol/B4: 6.83633	Sterimol/L: 14.1061

Surface and Volume Properties
Accessible surface: 521.352	Positive charged surface: 342.366	Negative charged surface: 178.986	Volume: 286.25
Hydrophobic surface: 438.683	Hydrophilic surface: 82.669

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

MMs00761874
CHEMBRIDGE-ZINC04115049