MMsINC Database Search


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

MMsINC code: MMs01858604

Type: Neutral
Formula: C₂₁H₂₁ClN₃O₂+

SMILES:

Clc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccccc1OC

InChI:

InChI=1/C21H20ClN3O2/c1-27-19-6-3-2-5-17(19)23-20(26)14-24-13-18(25-12-4-7-21(24)25)15-8-10-16(22)11-9-15/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.046 kcal/mol

Physical Properties
Molecular Weight: 382.871 g/mol	logS: -5.14647	SlogP: 4.22227	Reactive groups: 0

Topological Properties
Globularity: 0.076918	Sterimol/B1: 2.92557	Sterimol/B2: 5.06947	Sterimol/B3: 5.18879
Sterimol/B4: 5.93599	Sterimol/L: 18.9798

Surface and Volume Properties
Accessible surface: 658.431	Positive charged surface: 430.304	Negative charged surface: 228.127	Volume: 360.375
Hydrophobic surface: 586.365	Hydrophilic surface: 72.066

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

Ions/Tautomers related molecules: no related molecules available.