MMsINC Database Search


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

MMsINC code: MMs01172204

Type: Neutral
Formula: C₂₁H₂₈ClN₃O₄

SMILES:

Clc1ccc(NC(=O)N(C(C)C)CC(=O)N(Cc2oc(cc2)C)CCOC)cc1

InChI:

InChI=1/C21H28ClN3O4/c1-15(2)25(21(27)23-18-8-6-17(22)7-9-18)14-20(26)24(11-12-28-4)13-19-10-5-16(3)29-19/h5-10,15H,11-14H2,1-4H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4342 kcal/mol

Physical Properties
Molecular Weight: 421.925 g/mol	logS: -4.75299	SlogP: 4.42532	Reactive groups: 0

Topological Properties
Globularity: 0.137534	Sterimol/B1: 4.02054	Sterimol/B2: 4.18754	Sterimol/B3: 5.15066
Sterimol/B4: 7.44415	Sterimol/L: 19.6498

Surface and Volume Properties
Accessible surface: 706.407	Positive charged surface: 452.808	Negative charged surface: 253.599	Volume: 406.375
Hydrophobic surface: 632.404	Hydrophilic surface: 74.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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.