MMsINC Database Search


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MMsINC code: MMs01815516

Type: Neutral
Formula: C₂₃H₁₆N₄O₂

SMILES:

O1c2cc(ccc2OC1)Cn1c2nc3c(nc2nc1-c1ccccc1)cccc3

InChI:

InChI=1/C23H16N4O2/c1-2-6-16(7-3-1)22-26-21-23(25-18-9-5-4-8-17(18)24-21)27(22)13-15-10-11-19-20(12-15)29-14-28-19/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.961 kcal/mol

Physical Properties
Molecular Weight: 380.407 g/mol	logS: -7.88057	SlogP: 4.6899	Reactive groups: 0

Topological Properties
Globularity: 0.100209	Sterimol/B1: 2.09894	Sterimol/B2: 3.64732	Sterimol/B3: 3.77362
Sterimol/B4: 9.07164	Sterimol/L: 15.5833

Surface and Volume Properties
Accessible surface: 612.978	Positive charged surface: 371.078	Negative charged surface: 241.9	Volume: 350.125
Hydrophobic surface: 486.391	Hydrophilic surface: 126.587

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.