MMsINC Database Search


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MMsINC code: MMs01015729

Type: Neutral
Formula: C₁₇H₂₀N₃+

SMILES:

[nH+]1c2c(n(CC)c1NCc1ccccc1C)cccc2

InChI:

InChI=1/C17H19N3/c1-3-20-16-11-7-6-10-15(16)19-17(20)18-12-14-9-5-4-8-13(14)2/h4-11H,3,12H2,1-2H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.58006 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -4.64143	SlogP: 3.92862	Reactive groups: 0

Topological Properties
Globularity: 0.115829	Sterimol/B1: 2.49273	Sterimol/B2: 3.72499	Sterimol/B3: 4.67388
Sterimol/B4: 7.61523	Sterimol/L: 15.8127

Surface and Volume Properties
Accessible surface: 536.111	Positive charged surface: 345.628	Negative charged surface: 190.483	Volume: 285.125
Hydrophobic surface: 460.56	Hydrophilic surface: 75.551

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

MMs01015730
CHEMDIV-ZINC06752533