MMsINC Database Search


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MMsINC code: MMs01024732

Type: Neutral
Formula: C₂₀H₂₂N₄O₄

SMILES:

O(C)c1c(OC)cc(Nc2ncnc(Nc3ccc(OC)cc3)c2)cc1OC

InChI:

InChI=1/C20H22N4O4/c1-25-15-7-5-13(6-8-15)23-18-11-19(22-12-21-18)24-14-9-16(26-2)20(28-4)17(10-14)27-3/h5-12H,1-4H3,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.938 kcal/mol

Physical Properties
Molecular Weight: 382.42 g/mol	logS: -4.35242	SlogP: 3.9982	Reactive groups: 0

Topological Properties
Globularity: 0.033624	Sterimol/B1: 2.44136	Sterimol/B2: 4.3478	Sterimol/B3: 4.59864
Sterimol/B4: 6.22438	Sterimol/L: 20.1658

Surface and Volume Properties
Accessible surface: 667.19	Positive charged surface: 537.493	Negative charged surface: 129.697	Volume: 361.5
Hydrophobic surface: 551.78	Hydrophilic surface: 115.41

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 1

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Ions/Tautomers related molecules: no related molecules available.