MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00386131

Type: Ionized
Formula: C₂₁H₂₅ClN₅O+

SMILES:

Clc1ccccc1NC(=O)C[NH+]1CCN(CC1)c1nc2c(n1CC)cccc2

InChI:

InChI=1/C21H24ClN5O/c1-2-27-19-10-6-5-9-18(19)24-21(27)26-13-11-25(12-14-26)15-20(28)23-17-8-4-3-7-16(17)22/h3-10H,2,11-15H2,1H3,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.104 kcal/mol

Physical Properties
Molecular Weight: 398.918 g/mol	logS: -5.30801	SlogP: 2.3196	Reactive groups: 0

Topological Properties
Globularity: 0.0472951	Sterimol/B1: 2.33203	Sterimol/B2: 4.07749	Sterimol/B3: 4.97698
Sterimol/B4: 7.47916	Sterimol/L: 20.9872

Surface and Volume Properties
Accessible surface: 674.033	Positive charged surface: 423.663	Negative charged surface: 250.37	Volume: 386.125
Hydrophobic surface: 567.848	Hydrophilic surface: 106.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00386130
ASINEX-ZINC04858040