MMsINC Database Search


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MMsINC code: MMs00855680

Type: Neutral
Formula: C₁₇H₁₉ClN₃+

SMILES:

Clc1ccc(cc1)CNc1[nH+]c2c(n1CCC)cccc2

InChI:

InChI=1/C17H18ClN3/c1-2-11-21-16-6-4-3-5-15(16)20-17(21)19-12-13-7-9-14(18)10-8-13/h3-10H,2,11-12H2,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.94866 kcal/mol

Physical Properties
Molecular Weight: 300.813 g/mol	logS: -5.10357	SlogP: 4.6637	Reactive groups: 0

Topological Properties
Globularity: 0.0731572	Sterimol/B1: 2.08366	Sterimol/B2: 3.49731	Sterimol/B3: 3.76807
Sterimol/B4: 9.10918	Sterimol/L: 16.9932

Surface and Volume Properties
Accessible surface: 564.446	Positive charged surface: 332.673	Negative charged surface: 231.773	Volume: 300.625
Hydrophobic surface: 491.001	Hydrophilic surface: 73.445

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00855681
CHEMDIV-ZINC00617847