MMsINC Database Search


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

MMsINC code: MMs01204342

Type: Ionized
Formula: C₂₀H₂₈ClN₄O+

SMILES:

Clc1ccccc1-n1nc(CC)c(C(=O)N2CC[NH+](CC2)CC)c1CC

InChI:

InChI=1/C20H27ClN4O/c1-4-16-19(20(26)24-13-11-23(6-3)12-14-24)17(5-2)25(22-16)18-10-8-7-9-15(18)21/h7-10H,4-6,11-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6979 kcal/mol

Physical Properties
Molecular Weight: 375.924 g/mol	logS: -3.69309	SlogP: 2.01104	Reactive groups: 0

Topological Properties
Globularity: 0.135435	Sterimol/B1: 2.47553	Sterimol/B2: 3.36279	Sterimol/B3: 5.34009
Sterimol/B4: 10.2352	Sterimol/L: 15.9439

Surface and Volume Properties
Accessible surface: 636.378	Positive charged surface: 436.676	Negative charged surface: 199.702	Volume: 378.625
Hydrophobic surface: 525.318	Hydrophilic surface: 111.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01204341
COMGENEX-ZINC06771377