MMsINC Database Search


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MMsINC code: MMs01920789

Type: Tautomer
Formula: C₁₇H₂₄ClN₃+2

SMILES:

Clc1ccc(cc1)CN(CC[N+](C)(C)C)c1[nH+]cccc1

InChI:

InChI=1/C17H23ClN3/c1-21(2,3)13-12-20(17-6-4-5-11-19-17)14-15-7-9-16(18)10-8-15/h4-11H,12-14H2,1-3H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2355 kcal/mol

Physical Properties
Molecular Weight: 305.853 g/mol	logS: -2.61072	SlogP: 3.1333	Reactive groups: 0

Topological Properties
Globularity: 0.152933	Sterimol/B1: 2.86692	Sterimol/B2: 4.96309	Sterimol/B3: 5.60419
Sterimol/B4: 5.63895	Sterimol/L: 15.1172

Surface and Volume Properties
Accessible surface: 576.308	Positive charged surface: 409.186	Negative charged surface: 167.122	Volume: 321.625
Hydrophobic surface: 482.342	Hydrophilic surface: 93.966

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:

Parent related molecule:

MMs01920788
IBS-ZINC05067985