MMsINC Database Search


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MMsINC code: MMs00091182

Type: Tautomer
Formula: C₁₇H₂₂ClN₃+2

SMILES:

Clc1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.262 kcal/mol

Physical Properties
Molecular Weight: 303.837 g/mol	logS: -2.65125	SlogP: 0.7514	Reactive groups: 0

Topological Properties
Globularity: 0.0876255	Sterimol/B1: 3.25219	Sterimol/B2: 3.55351	Sterimol/B3: 4.20414
Sterimol/B4: 5.26538	Sterimol/L: 17.539

Surface and Volume Properties
Accessible surface: 566.46	Positive charged surface: 382.563	Negative charged surface: 183.897	Volume: 309.625
Hydrophobic surface: 527.06	Hydrophilic surface: 39.4

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

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Parent related molecule:

MMs00091181
ASINEX-ZINC00200668