MMsINC Database Search


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

MMsINC code: MMs00865902

Type: Neutral
Formula: C₂₃H₂₃ClN₅+

SMILES:

Clc1ccc(-n2cc(c3c2ncnc3N2CC[NH+](CC2)C)-c2ccccc2)cc1

InChI:

InChI=1/C23H22ClN5/c1-27-11-13-28(14-12-27)22-21-20(17-5-3-2-4-6-17)15-29(23(21)26-16-25-22)19-9-7-18(24)8-10-19/h2-10,15-16H,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.694 kcal/mol

Physical Properties
Molecular Weight: 404.925 g/mol	logS: -6.95425	SlogP: 3.0756	Reactive groups: 0

Topological Properties
Globularity: 0.0614514	Sterimol/B1: 3.35365	Sterimol/B2: 4.15389	Sterimol/B3: 5.46081
Sterimol/B4: 6.24408	Sterimol/L: 18.8239

Surface and Volume Properties
Accessible surface: 645.024	Positive charged surface: 427.042	Negative charged surface: 215.163	Volume: 393.25
Hydrophobic surface: 535.257	Hydrophilic surface: 109.767

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:

Ions/Tautomers related molecules

MMs00865903
CHEMDIV-ZINC01447601