MMsINC Database Search


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

MMsINC code: MMs00928785

Type: Neutral
Formula: C₂₁H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)-c1n(-c2ccc(cc2C)C)c(cc1)CCC(O)=O

InChI:

InChI=1/C21H20ClNO2/c1-14-3-10-19(15(2)13-14)23-18(9-12-21(24)25)8-11-20(23)16-4-6-17(22)7-5-16/h3-8,10-11,13H,9,12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0568 kcal/mol

Physical Properties
Molecular Weight: 353.849 g/mol	logS: -5.37554	SlogP: 5.43171	Reactive groups: 0

Topological Properties
Globularity: 0.17867	Sterimol/B1: 1.969	Sterimol/B2: 3.49182	Sterimol/B3: 4.82298
Sterimol/B4: 10.1177	Sterimol/L: 16.467

Surface and Volume Properties
Accessible surface: 600.776	Positive charged surface: 316.212	Negative charged surface: 284.565	Volume: 341.5
Hydrophobic surface: 499.213	Hydrophilic surface: 101.563

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

MMs00928786
CHEMDIV-ZINC04140616