MMsINC Database Search


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MMsINC code: MMs01745104

Type: Tautomer
Formula: C₁₈H₂₅ClN₃+

SMILES:

Clc1ccc(cc1)CN(CC[N+](CC)(C)C)c1ncccc1

InChI:

InChI=1/C18H25ClN3/c1-4-22(2,3)14-13-21(18-7-5-6-12-20-18)15-16-8-10-17(19)11-9-16/h5-12H,4,13-15H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.818 kcal/mol

Physical Properties
Molecular Weight: 318.872 g/mol	logS: -2.96232	SlogP: 4.1043	Reactive groups: 0

Topological Properties
Globularity: 0.0960327	Sterimol/B1: 3.47507	Sterimol/B2: 3.83211	Sterimol/B3: 5.14376
Sterimol/B4: 7.19616	Sterimol/L: 15.3665

Surface and Volume Properties
Accessible surface: 568.538	Positive charged surface: 370.848	Negative charged surface: 197.69	Volume: 330.75
Hydrophobic surface: 492.691	Hydrophilic surface: 75.847

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs01745103
IBS-ZINC00521616