MMsINC Database Search


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MMsINC code: MMs00320244

Type: Neutral
Formula: C₂₀H₂₅ClN₅+

SMILES:

Clc1ccccc1C[NH+](Cc1ccccc1)Cc1nnnn1C(C)(C)C

InChI:

InChI=1/C20H24ClN5/c1-20(2,3)26-19(22-23-24-26)15-25(13-16-9-5-4-6-10-16)14-17-11-7-8-12-18(17)21/h4-12H,13-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3544 kcal/mol

Physical Properties
Molecular Weight: 370.908 g/mol	logS: -4.16007	SlogP: 3.9775	Reactive groups: 0

Topological Properties
Globularity: 0.171762	Sterimol/B1: 2.27394	Sterimol/B2: 3.24304	Sterimol/B3: 5.69855
Sterimol/B4: 8.24203	Sterimol/L: 15.5171

Surface and Volume Properties
Accessible surface: 612.661	Positive charged surface: 352.522	Negative charged surface: 225.978	Volume: 368.75
Hydrophobic surface: 544.307	Hydrophilic surface: 68.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs00320245
ASINEX-ZINC04230814