MMsINC Database Search


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MMsINC code: MMs01393882

Type: Neutral
Formula: C₁₇H₂₁ClN₃+

SMILES:

Clc1cc(N2CCN(CC2)c2[n+](cccc2)C)c(cc1)C

InChI:

InChI=1/C17H21ClN3/c1-14-6-7-15(18)13-16(14)20-9-11-21(12-10-20)17-5-3-4-8-19(17)2/h3-8,13H,9-12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.594 kcal/mol

Physical Properties
Molecular Weight: 302.829 g/mol	logS: -3.00038	SlogP: 3.15872	Reactive groups: 0

Topological Properties
Globularity: 0.0628318	Sterimol/B1: 2.05681	Sterimol/B2: 3.55282	Sterimol/B3: 3.61317
Sterimol/B4: 7.85438	Sterimol/L: 15.8731

Surface and Volume Properties
Accessible surface: 543.505	Positive charged surface: 360.417	Negative charged surface: 183.088	Volume: 302.875
Hydrophobic surface: 485.625	Hydrophilic surface: 57.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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: no related molecules available.