MMsINC Database Search


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

MMsINC code: MMs03392611

Type: Neutral
Formula: C₂₃H₁₆ClN₄O₂+

SMILES:

Clc1cc(ccc1)C1=[N+](C2=Nc3c(NC2=N1)cccc3)c1cc2OCCOc2cc1

InChI:

InChI=1/C23H15ClN4O2/c24-15-5-3-4-14(12-15)22-27-21-23(26-18-7-2-1-6-17(18)25-21)28(22)16-8-9-19-20(13-16)30-11-10-29-19/h1-9,12-13H,10-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.668 kcal/mol

Physical Properties
Molecular Weight: 415.86 g/mol	logS: -7.41837	SlogP: 4.7698	Reactive groups: 0

Topological Properties
Globularity: 0.044625	Sterimol/B1: 2.97858	Sterimol/B2: 3.90481	Sterimol/B3: 5.5126
Sterimol/B4: 8.24706	Sterimol/L: 15.9097

Surface and Volume Properties
Accessible surface: 637.638	Positive charged surface: 385.095	Negative charged surface: 252.542	Volume: 368.75
Hydrophobic surface: 547.833	Hydrophilic surface: 89.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.