MMsINC Database Search


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

MMsINC code: MMs01164946

Type: Neutral
Formula: C₂₀H₂₈ClN₃O₃

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(=O)CCCCC)CCC)ccc1

InChI:

InChI=1/C20H28ClN3O3/c1-3-5-6-10-18(25)22(11-4-2)13-19(26)23-14-20(27)24(15-23)17-9-7-8-16(21)12-17/h7-9,12H,3-6,10-11,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0219 kcal/mol

Physical Properties
Molecular Weight: 393.915 g/mol	logS: -4.48654	SlogP: 3.2916	Reactive groups: 0

Topological Properties
Globularity: 0.0518224	Sterimol/B1: 2.35206	Sterimol/B2: 4.10202	Sterimol/B3: 4.82199
Sterimol/B4: 9.26464	Sterimol/L: 20.6082

Surface and Volume Properties
Accessible surface: 705.205	Positive charged surface: 445.564	Negative charged surface: 259.641	Volume: 382.625
Hydrophobic surface: 556.677	Hydrophilic surface: 148.528

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.