MMsINC Database Search


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MMsINC code: MMs00920938

Type: Tautomer
Formula: C₂₃H₂₀N₄

SMILES:

[nH]1cc(c2c1cccc2)-c1nc2n(c1Nc1ccccc1C)C(=CC=C2)C

InChI:

InChI=1/C23H20N4/c1-15-8-3-5-11-19(15)25-23-22(26-21-13-7-9-16(2)27(21)23)18-14-24-20-12-6-4-10-17(18)20/h3-14,24-25H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.249 kcal/mol

Physical Properties
Molecular Weight: 352.441 g/mol	logS: -5.69901	SlogP: 5.97102	Reactive groups: 0

Topological Properties
Globularity: 0.135834	Sterimol/B1: 2.31961	Sterimol/B2: 3.16581	Sterimol/B3: 5.72437
Sterimol/B4: 9.86546	Sterimol/L: 14.706

Surface and Volume Properties
Accessible surface: 598.273	Positive charged surface: 335.94	Negative charged surface: 255.957	Volume: 353
Hydrophobic surface: 543.111	Hydrophilic surface: 55.162

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00920937
CHEMDIV-ZINC03911560