MMsINC Database Search


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MMsINC code: MMs00122400

Type: Tautomer
Formula: C₁₇H₂₂ClN₃+2

SMILES:

Clc1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.121 kcal/mol

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

Topological Properties
Globularity: 0.0999485	Sterimol/B1: 2.83252	Sterimol/B2: 4.29005	Sterimol/B3: 4.47204
Sterimol/B4: 5.19106	Sterimol/L: 16.3172

Surface and Volume Properties
Accessible surface: 567.428	Positive charged surface: 395.858	Negative charged surface: 171.57	Volume: 311.125
Hydrophobic surface: 506.91	Hydrophilic surface: 60.518

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:

MMs00122399
ASINEX-ZINC00350133