MMsINC Database Search


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MMsINC code: MMs02829329

Type: Neutral
Formula: C₂₄H₁₆N₄O

SMILES:

O=C(Cn1c2c(c3nc4c(nc13)cccc4)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C24H16N4O/c29-22(17-13-25-18-9-3-1-7-15(17)18)14-28-21-12-6-2-8-16(21)23-24(28)27-20-11-5-4-10-19(20)26-23/h1-13,25H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.888 kcal/mol

Physical Properties
Molecular Weight: 376.419 g/mol	logS: -6.78224	SlogP: 5.3683	Reactive groups: 0

Topological Properties
Globularity: 0.107478	Sterimol/B1: 2.55782	Sterimol/B2: 5.53337	Sterimol/B3: 6.54656
Sterimol/B4: 7.97518	Sterimol/L: 16.4243

Surface and Volume Properties
Accessible surface: 632.657	Positive charged surface: 338.24	Negative charged surface: 283.659	Volume: 357.875
Hydrophobic surface: 529.694	Hydrophilic surface: 102.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.