MMsINC Database Search


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

MMsINC code: MMs01177853

Type: Neutral
Formula: C₂₂H₂₈ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)C2CCCCC2)C2CC2)c1C

InChI:

InChI=1/C22H28ClN3O3/c1-15-18(23)8-5-9-19(15)26-14-24(12-21(26)28)20(27)13-25(17-10-11-17)22(29)16-6-3-2-4-7-16/h5,8-9,16-17H,2-4,6-7,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.765 kcal/mol

Physical Properties
Molecular Weight: 417.937 g/mol	logS: -4.77014	SlogP: 3.35242	Reactive groups: 0

Topological Properties
Globularity: 0.0778457	Sterimol/B1: 3.62105	Sterimol/B2: 4.3977	Sterimol/B3: 5.20009
Sterimol/B4: 7.38841	Sterimol/L: 17.0558

Surface and Volume Properties
Accessible surface: 676.733	Positive charged surface: 409.625	Negative charged surface: 267.109	Volume: 397
Hydrophobic surface: 547.446	Hydrophilic surface: 129.287

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.