MMsINC Database Search


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MMsINC code: MMs01003180

Type: Neutral
Formula: C₂₁H₂₀N₄O₄

SMILES:

O(C)c1cc(Nc2n3C=CC=Nc3nc2-c2cc(OC)c(O)cc2)ccc1OC

InChI:

InChI=1/C21H20N4O4/c1-27-16-8-6-14(12-18(16)29-3)23-20-19(24-21-22-9-4-10-25(20)21)13-5-7-15(26)17(11-13)28-2/h4-12,23,26H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.97 kcal/mol

Physical Properties
Molecular Weight: 392.415 g/mol	logS: -5.17905	SlogP: 4.2117	Reactive groups: 0

Topological Properties
Globularity: 0.159226	Sterimol/B1: 2.15983	Sterimol/B2: 5.15597	Sterimol/B3: 7.25887
Sterimol/B4: 8.47866	Sterimol/L: 16.6748

Surface and Volume Properties
Accessible surface: 657.256	Positive charged surface: 490.634	Negative charged surface: 166.622	Volume: 363.125
Hydrophobic surface: 495.165	Hydrophilic surface: 162.091

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.