MMsINC Database Search


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MMsINC code: MMs00099784

Type: Tautomer
Formula: C₁₇H₂₂ClN₃+2

SMILES:

Clc1ccccc1C[NH+]1CC[NH+](CC1)Cc1cccnc1

InChI:

InChI=1/C17H20ClN3/c18-17-6-2-1-5-16(17)14-21-10-8-20(9-11-21)13-15-4-3-7-19-12-15/h1-7,12H,8-11,13-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.292 kcal/mol

Physical Properties
Molecular Weight: 303.837 g/mol	logS: -2.49833	SlogP: 0.7514	Reactive groups: 0

Topological Properties
Globularity: 0.0816745	Sterimol/B1: 2.82349	Sterimol/B2: 3.37925	Sterimol/B3: 3.67222
Sterimol/B4: 5.67964	Sterimol/L: 17.4133

Surface and Volume Properties
Accessible surface: 550.028	Positive charged surface: 380.905	Negative charged surface: 169.122	Volume: 309.625
Hydrophobic surface: 495.882	Hydrophilic surface: 54.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00099783
ASINEX-ZINC00251591