MMsINC Database Search


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

MMsINC code: MMs01452426

Type: Ionized
Formula: C₂₁H₂₆ClN₂O₂+

SMILES:

Clc1cc(N2CC[NH+](CC2)Cc2cc(cc(OC)c2O)CC=C)ccc1

InChI:

InChI=1/C21H25ClN2O2/c1-3-5-16-12-17(21(25)20(13-16)26-2)15-23-8-10-24(11-9-23)19-7-4-6-18(22)14-19/h3-4,6-7,12-14,25H,1,5,8-11,15H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3963 kcal/mol

Physical Properties
Molecular Weight: 373.904 g/mol	logS: -4.99686	SlogP: 2.95417	Reactive groups: 0

Topological Properties
Globularity: 0.0789823	Sterimol/B1: 2.56012	Sterimol/B2: 3.57659	Sterimol/B3: 4.91226
Sterimol/B4: 9.144	Sterimol/L: 18.9644

Surface and Volume Properties
Accessible surface: 665.261	Positive charged surface: 458.799	Negative charged surface: 206.461	Volume: 375
Hydrophobic surface: 566.124	Hydrophilic surface: 99.137

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01452425
ENAMINE-ZINC03453682