MMsINC Database Search


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

MMsINC code: MMs01685264

Type: Ionized
Formula: C₂₀H₂₆ClN₂O₅+

SMILES:

Clc1cc(NC(=O)C[NH+](Cc2ccc(OC)c(OC)c2OC)C)ccc1OC

InChI:

InChI=1/C20H25ClN2O5/c1-23(11-13-6-8-17(26-3)20(28-5)19(13)27-4)12-18(24)22-14-7-9-16(25-2)15(21)10-14/h6-10H,11-12H2,1-5H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.743 kcal/mol

Physical Properties
Molecular Weight: 409.89 g/mol	logS: -4.16418	SlogP: 2.2942	Reactive groups: 0

Topological Properties
Globularity: 0.056635	Sterimol/B1: 3.5934	Sterimol/B2: 4.34185	Sterimol/B3: 4.81927
Sterimol/B4: 6.55265	Sterimol/L: 20.1005

Surface and Volume Properties
Accessible surface: 703.561	Positive charged surface: 533.377	Negative charged surface: 170.185	Volume: 390.875
Hydrophobic surface: 621.94	Hydrophilic surface: 81.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs01685263
ENAMINE-ZINC06607124