MMsINC Database Search


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

MMsINC code: MMs01177889

Type: Neutral
Formula: C₂₀H₂₈ClN₃O₃

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(C)C)C(=O)CC(C)(C)C)ccc1

InChI:

InChI=1/C20H28ClN3O3/c1-14(2)23(17(25)10-20(3,4)5)12-18(26)22-11-19(27)24(13-22)16-8-6-7-15(21)9-16/h6-9,14H,10-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3521 kcal/mol

Physical Properties
Molecular Weight: 393.915 g/mol	logS: -4.61198	SlogP: 3.1459	Reactive groups: 0

Topological Properties
Globularity: 0.0879292	Sterimol/B1: 2.85929	Sterimol/B2: 3.46497	Sterimol/B3: 6.08135
Sterimol/B4: 7.24112	Sterimol/L: 18.4818

Surface and Volume Properties
Accessible surface: 674.459	Positive charged surface: 398.401	Negative charged surface: 276.058	Volume: 378.125
Hydrophobic surface: 501.588	Hydrophilic surface: 172.871

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.