MMsINC Database Search


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

MMsINC code: MMs00778191

Type: Ionized
Formula: C₂₄H₂₄ClN₂O+

SMILES:

Clc1cc(NC(=O)c2ccc(cc2)C[NH+]2CCc3c(C2)cccc3)c(cc1)C

InChI:

InChI=1/C24H23ClN2O/c1-17-6-11-22(25)14-23(17)26-24(28)20-9-7-18(8-10-20)15-27-13-12-19-4-2-3-5-21(19)16-27/h2-11,14H,12-13,15-16H2,1H3,(H,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7797 kcal/mol

Physical Properties
Molecular Weight: 391.922 g/mol	logS: -6.04846	SlogP: 4.57469	Reactive groups: 0

Topological Properties
Globularity: 0.0517107	Sterimol/B1: 3.13942	Sterimol/B2: 3.74178	Sterimol/B3: 4.60643
Sterimol/B4: 7.04567	Sterimol/L: 19.0279

Surface and Volume Properties
Accessible surface: 686.92	Positive charged surface: 391.534	Negative charged surface: 295.385	Volume: 391.5
Hydrophobic surface: 633.565	Hydrophilic surface: 53.355

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00778190
CHEMBRIDGE-ZINC04701885