MMsINC Database Search


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

MMsINC code: MMs00428979

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₄

SMILES:

Clc1cc(NC(=O)CN2c3c(cccc3)C(=O)N(CCCOC)C2=O)ccc1

InChI:

InChI=1/C20H20ClN3O4/c1-28-11-5-10-23-19(26)16-8-2-3-9-17(16)24(20(23)27)13-18(25)22-15-7-4-6-14(21)12-15/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9163 kcal/mol

Physical Properties
Molecular Weight: 401.85 g/mol	logS: -4.80105	SlogP: 3.3974	Reactive groups: 0

Topological Properties
Globularity: 0.0708233	Sterimol/B1: 2.51421	Sterimol/B2: 3.13238	Sterimol/B3: 4.63601
Sterimol/B4: 9.52856	Sterimol/L: 20.033

Surface and Volume Properties
Accessible surface: 661.961	Positive charged surface: 404.642	Negative charged surface: 257.319	Volume: 363
Hydrophobic surface: 559.213	Hydrophilic surface: 102.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.