MMsINC Database Search


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MMsINC code: MMs01718674

Type: Tautomer
Formula: C₂₁H₂₅ClN₄+2

SMILES:

Clc1ccc(cc1)-c1nn(cc1C[NH+]1CC[NH+](CC1)C)-c1ccccc1

InChI:

InChI=1/C21H23ClN4/c1-24-11-13-25(14-12-24)15-18-16-26(20-5-3-2-4-6-20)23-21(18)17-7-9-19(22)10-8-17/h2-10,16H,11-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.757 kcal/mol

Physical Properties
Molecular Weight: 368.912 g/mol	logS: -4.53766	SlogP: 1.3723	Reactive groups: 0

Topological Properties
Globularity: 0.125653	Sterimol/B1: 2.29068	Sterimol/B2: 2.47478	Sterimol/B3: 5.55545
Sterimol/B4: 9.44323	Sterimol/L: 16.9636

Surface and Volume Properties
Accessible surface: 639.759	Positive charged surface: 413.771	Negative charged surface: 225.988	Volume: 374.25
Hydrophobic surface: 554.573	Hydrophilic surface: 85.186

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:

MMs01718673
ENAMINE-ZINC07003617