MMsINC Database Search


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

MMsINC code: MMs00967551

Type: Ionized
Formula: C₂₁H₂₀ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N(CCC)c2ccccc2C)cc1

InChI:

InChI=1/C21H21ClN2O3/c1-3-10-24(18-7-5-4-6-13(18)2)19(25)12-16-15-11-14(22)8-9-17(15)23-20(16)21(26)27/h4-9,11,23H,3,10,12H2,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9796 kcal/mol

Physical Properties
Molecular Weight: 383.855 g/mol	logS: -5.40676	SlogP: 3.47889	Reactive groups: 0

Topological Properties
Globularity: 0.218106	Sterimol/B1: 2.22515	Sterimol/B2: 4.13885	Sterimol/B3: 6.05478
Sterimol/B4: 8.56027	Sterimol/L: 14.9721

Surface and Volume Properties
Accessible surface: 619.123	Positive charged surface: 317.099	Negative charged surface: 298.16	Volume: 359.25
Hydrophobic surface: 490.574	Hydrophilic surface: 128.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00967550
CHEMDIV-ZINC04920469