MMsINC Database Search


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

MMsINC code: MMs00877437

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃

SMILES:

Clc1cc(N2CCN(CC2)C(=O)Cc2c3c([nH]c2C(O)=O)cccc3)ccc1

InChI:

InChI=1/C21H20ClN3O3/c22-14-4-3-5-15(12-14)24-8-10-25(11-9-24)19(26)13-17-16-6-1-2-7-18(16)23-20(17)21(27)28/h1-7,12,23H,8-11,13H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.18 kcal/mol

Physical Properties
Molecular Weight: 397.862 g/mol	logS: -4.50359	SlogP: 3.41077	Reactive groups: 0

Topological Properties
Globularity: 0.0711425	Sterimol/B1: 2.45862	Sterimol/B2: 3.10242	Sterimol/B3: 4.46464
Sterimol/B4: 9.02534	Sterimol/L: 17.6062

Surface and Volume Properties
Accessible surface: 641.178	Positive charged surface: 361.955	Negative charged surface: 275.892	Volume: 357.75
Hydrophobic surface: 499.227	Hydrophilic surface: 141.951

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00877438
CHEMDIV-ZINC02461783