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MMsINC code: MMs00188747

Type: Tautomer
Formula: C₂₄H₂₂N₄

SMILES:

[nH]1c2c(nc1Cc1cc(C)c(cc1C)Cc1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C24H22N4/c1-15-11-18(14-24-27-21-9-5-6-10-22(21)28-24)16(2)12-17(15)13-23-25-19-7-3-4-8-20(19)26-23/h3-12H,13-14H2,1-2H3,(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0069 kcal/mol

Physical Properties
Molecular Weight: 366.468 g/mol	logS: -6.44162	SlogP: 5.23758	Reactive groups: 0

Topological Properties
Globularity: 0.180073	Sterimol/B1: 2.28438	Sterimol/B2: 2.51069	Sterimol/B3: 7.0648
Sterimol/B4: 8.0945	Sterimol/L: 14.6298

Surface and Volume Properties
Accessible surface: 654.059	Positive charged surface: 414.843	Negative charged surface: 239.215	Volume: 370.125
Hydrophobic surface: 587.036	Hydrophilic surface: 67.023

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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs00188746
ASINEX-ZINC00842898