MMsINC Database Search


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MMsINC code: MMs01620260

Type: Neutral
Formula: C₂₅H₁₈ClN₄+

SMILES:

Clc1ccc(cc1)\C=C\c1[n+](c2c(n1-c1ncccc1)cccc2)-c1ncccc1

InChI:

InChI=1/C25H18ClN4/c26-20-14-11-19(12-15-20)13-16-25-29(23-9-3-5-17-27-23)21-7-1-2-8-22(21)30(25)24-10-4-6-18-28-24/h1-18H/q+1/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.632 kcal/mol

Physical Properties
Molecular Weight: 409.9 g/mol	logS: -6.13556	SlogP: 5.521	Reactive groups: 0

Topological Properties
Globularity: 0.0494786	Sterimol/B1: 3.24631	Sterimol/B2: 3.82784	Sterimol/B3: 4.435
Sterimol/B4: 8.81736	Sterimol/L: 16.3677

Surface and Volume Properties
Accessible surface: 654.782	Positive charged surface: 342.693	Negative charged surface: 312.089	Volume: 390.75
Hydrophobic surface: 619.621	Hydrophilic surface: 35.161

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.