MMsINC Database Search


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

MMsINC code: MMs01170929

Type: Ionized
Formula: C₂₁H₂₄ClN₄O₂+

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NCC[NH+](C)C)-c2cc(OC)ccc2)cc1

InChI:

InChI=1/C21H23ClN4O2/c1-25(2)12-11-23-21(27)20-14-19(15-5-4-6-18(13-15)28-3)24-26(20)17-9-7-16(22)8-10-17/h4-10,13-14H,11-12H2,1-3H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.721 kcal/mol

Physical Properties
Molecular Weight: 399.902 g/mol	logS: -4.89119	SlogP: 2.0756	Reactive groups: 0

Topological Properties
Globularity: 0.0321542	Sterimol/B1: 3.30073	Sterimol/B2: 3.80743	Sterimol/B3: 5.43718
Sterimol/B4: 9.22903	Sterimol/L: 19.1905

Surface and Volume Properties
Accessible surface: 705.433	Positive charged surface: 462.562	Negative charged surface: 242.871	Volume: 388.75
Hydrophobic surface: 587.273	Hydrophilic surface: 118.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01170928
COMGENEX-ZINC04930019