MMsINC Database Search


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

MMsINC code: MMs00685486

Type: Ionized
Formula: C₂₀H₂₅ClN₃O+

SMILES:

Clc1ccccc1-c1nc2c(n1CC(O)C[NH+](CC)CC)cccc2

InChI:

InChI=1/C20H24ClN3O/c1-3-23(4-2)13-15(25)14-24-19-12-8-7-11-18(19)22-20(24)16-9-5-6-10-17(16)21/h5-12,15,25H,3-4,13-14H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9992 kcal/mol

Physical Properties
Molecular Weight: 358.893 g/mol	logS: -5.44392	SlogP: 2.9087	Reactive groups: 0

Topological Properties
Globularity: 0.156605	Sterimol/B1: 2.88311	Sterimol/B2: 5.48815	Sterimol/B3: 5.52993
Sterimol/B4: 8.2204	Sterimol/L: 13.4485

Surface and Volume Properties
Accessible surface: 620.996	Positive charged surface: 382.526	Negative charged surface: 238.47	Volume: 361.625
Hydrophobic surface: 541.938	Hydrophilic surface: 79.058

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

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:

MMs00685485
CHEMBRIDGE-ZINC01195366