MMsINC Database Search


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MMsINC code: MMs02612885

Type: Neutral
Formula: C₂₄H₁₆N₄O

SMILES:

Oc1ccc(cc1)-c1nc(c(cn1)-c1nc2c(nc1)cccc2)-c1ccccc1

InChI:

InChI=1/C24H16N4O/c29-18-12-10-17(11-13-18)24-26-14-19(23(28-24)16-6-2-1-3-7-16)22-15-25-20-8-4-5-9-21(20)27-22/h1-15,29H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.099 kcal/mol

Physical Properties
Molecular Weight: 376.419 g/mol	logS: -6.70101	SlogP: 5.1264	Reactive groups: 0

Topological Properties
Globularity: 0.041275	Sterimol/B1: 2.43387	Sterimol/B2: 2.89274	Sterimol/B3: 4.21712
Sterimol/B4: 8.26249	Sterimol/L: 18.8726

Surface and Volume Properties
Accessible surface: 624.742	Positive charged surface: 370.983	Negative charged surface: 242.755	Volume: 362.375
Hydrophobic surface: 519.067	Hydrophilic surface: 105.675

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.