MMsINC Database Search


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

MMsINC code: MMs02602684

Type: Neutral
Formula: C₂₃H₁₉ClNO₃+

SMILES:

Clc1cc/2c(OC(=C\C\2=C/c2[n+](cccc2)C)c2cc(OC)c(O)cc2)cc1

InChI:

InChI=1/C23H18ClNO3/c1-25-10-4-3-5-18(25)11-16-13-22(15-6-8-20(26)23(12-15)27-2)28-21-9-7-17(24)14-19(16)21/h3-14H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.734 kcal/mol

Physical Properties
Molecular Weight: 392.862 g/mol	logS: -5.68757	SlogP: 5.212	Reactive groups: 0

Topological Properties
Globularity: 0.0789244	Sterimol/B1: 2.35506	Sterimol/B2: 4.68869	Sterimol/B3: 5.60566
Sterimol/B4: 9.23854	Sterimol/L: 14.9655

Surface and Volume Properties
Accessible surface: 636.797	Positive charged surface: 388.716	Negative charged surface: 248.081	Volume: 367.875
Hydrophobic surface: 543.195	Hydrophilic surface: 93.602

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.