MMsINC Database Search


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MMsINC code: MMs03323100

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

[nH]1c2c(nc1CCc1[nH]nc(c1)\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C20H18N4/c1-2-6-15(7-3-1)10-11-16-14-17(24-23-16)12-13-20-21-18-8-4-5-9-19(18)22-20/h1-11,14H,12-13H2,(H,21,22)(H,23,24)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4076 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -4.48996	SlogP: 4.24154	Reactive groups: 0

Topological Properties
Globularity: 0.0103222	Sterimol/B1: 2.86622	Sterimol/B2: 3.02583	Sterimol/B3: 3.24617
Sterimol/B4: 5.46111	Sterimol/L: 21.3336

Surface and Volume Properties
Accessible surface: 623.858	Positive charged surface: 368.355	Negative charged surface: 255.502	Volume: 317.875
Hydrophobic surface: 517.026	Hydrophilic surface: 106.832

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.