MMsINC Database Search


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

MMsINC code: MMs01000011

Type: Ionized
Formula: C₂₂H₂₂ClN₂O₃-

SMILES:

Clc1cc(N(C(=O)Cc2c3c(n(CC)c2C(=O)[O-])cccc3)CCC)ccc1

InChI:

InChI=1/C22H23ClN2O3/c1-3-12-25(16-9-7-8-15(23)13-16)20(26)14-18-17-10-5-6-11-19(17)24(4-2)21(18)22(27)28/h5-11,13H,3-4,12,14H2,1-2H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0611 kcal/mol

Physical Properties
Molecular Weight: 397.882 g/mol	logS: -5.46751	SlogP: 3.93017	Reactive groups: 0

Topological Properties
Globularity: 0.214068	Sterimol/B1: 2.22377	Sterimol/B2: 3.67483	Sterimol/B3: 6.91426
Sterimol/B4: 8.99058	Sterimol/L: 16.6828

Surface and Volume Properties
Accessible surface: 638.082	Positive charged surface: 347.641	Negative charged surface: 287.111	Volume: 380.125
Hydrophobic surface: 523.856	Hydrophilic surface: 114.226

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01000010
CHEMDIV-ZINC06720684