MMsINC Database Search


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

MMsINC code: MMs01206406

Type: Neutral
Formula: C₂₁H₂₃ClN₄O

SMILES:

Clc1cc2nc(nc(NCCN3CCOCC3)c2cc1)Cc1ccccc1

InChI:

InChI=1/C21H23ClN4O/c22-17-6-7-18-19(15-17)24-20(14-16-4-2-1-3-5-16)25-21(18)23-8-9-26-10-12-27-13-11-26/h1-7,15H,8-14H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8159 kcal/mol

Physical Properties
Molecular Weight: 382.895 g/mol	logS: -4.80055	SlogP: 3.61807	Reactive groups: 0

Topological Properties
Globularity: 0.0642504	Sterimol/B1: 2.20791	Sterimol/B2: 2.26142	Sterimol/B3: 5.18078
Sterimol/B4: 11.5323	Sterimol/L: 16.0179

Surface and Volume Properties
Accessible surface: 672.609	Positive charged surface: 437.177	Negative charged surface: 229.896	Volume: 367
Hydrophobic surface: 619.825	Hydrophilic surface: 52.784

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

MMs01206407
COMGENEX-ZINC06774377