MMsINC Database Search


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

MMsINC code: MMs00979584

Type: Ionized
Formula: C₁₄H₂₁ClN₃O₂+

SMILES:

Clc1cc(NC(=O)CN2CC[NH+](CC2)C)c(OC)cc1

InChI:

InChI=1/C14H20ClN3O2/c1-17-5-7-18(8-6-17)10-14(19)16-12-9-11(15)3-4-13(12)20-2/h3-4,9H,5-8,10H2,1-2H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.359 kcal/mol

Physical Properties
Molecular Weight: 298.794 g/mol	logS: -2.29187	SlogP: 0.1174	Reactive groups: 0

Topological Properties
Globularity: 0.0470661	Sterimol/B1: 2.62918	Sterimol/B2: 3.9846	Sterimol/B3: 5.53123
Sterimol/B4: 5.6229	Sterimol/L: 16.0246

Surface and Volume Properties
Accessible surface: 557.493	Positive charged surface: 419.919	Negative charged surface: 137.574	Volume: 289.75
Hydrophobic surface: 470.086	Hydrophilic surface: 87.407

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00979583
CHEMDIV-ZINC05022976