MMsINC Database Search


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

MMsINC code: MMs00769167

Type: Ionized
Formula: C₁₉H₂₄ClN₄O+

SMILES:

Clc1ccccc1N1CC[NH+](CC1)CCNC(=O)Nc1ccccc1

InChI:

InChI=1/C19H23ClN4O/c20-17-8-4-5-9-18(17)24-14-12-23(13-15-24)11-10-21-19(25)22-16-6-2-1-3-7-16/h1-9H,10-15H2,(H2,21,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6296 kcal/mol

Physical Properties
Molecular Weight: 359.881 g/mol	logS: -3.90657	SlogP: 1.8666	Reactive groups: 0

Topological Properties
Globularity: 0.0241666	Sterimol/B1: 3.04147	Sterimol/B2: 3.16596	Sterimol/B3: 3.8562
Sterimol/B4: 5.61806	Sterimol/L: 21.1796

Surface and Volume Properties
Accessible surface: 638.932	Positive charged surface: 420.485	Negative charged surface: 218.447	Volume: 354.125
Hydrophobic surface: 541.713	Hydrophilic surface: 97.219

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

MMs00769166
CHEMBRIDGE-ZINC04398622