MMsINC Database Search


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

MMsINC code: MMs03956235

Type: Ionized
Formula: C₁₉H₃₁ClN₃O₂+

SMILES:

Clc1ccc(cc1)CCNC(=O)CCCC(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C19H30ClN3O2/c1-3-23(4-2)15-14-22-19(25)7-5-6-18(24)21-13-12-16-8-10-17(20)11-9-16/h8-11H,3-7,12-15H2,1-2H3,(H,21,24)(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0455 kcal/mol

Physical Properties
Molecular Weight: 368.929 g/mol	logS: -2.99287	SlogP: 1.20987	Reactive groups: 0

Topological Properties
Globularity: 0.0398865	Sterimol/B1: 2.22116	Sterimol/B2: 2.79338	Sterimol/B3: 6.08633
Sterimol/B4: 6.11026	Sterimol/L: 23.0431

Surface and Volume Properties
Accessible surface: 727.867	Positive charged surface: 500.904	Negative charged surface: 226.963	Volume: 381.75
Hydrophobic surface: 573.831	Hydrophilic surface: 154.036

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03956234
VITASM-ZINC04680859