MMsINC Database Search


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MMsINC code: MMs02108992

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(C)c1cc2c(ncnc2Nc2cc(OC)cc(OC)c2)cc1OC

InChI:

InChI=1/C18H19N3O4/c1-22-12-5-11(6-13(7-12)23-2)21-18-14-8-16(24-3)17(25-4)9-15(14)19-10-20-18/h5-10H,1-4H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.911 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.26752	SlogP: 3.4078	Reactive groups: 0

Topological Properties
Globularity: 0.0294658	Sterimol/B1: 2.06287	Sterimol/B2: 3.82891	Sterimol/B3: 4.00681
Sterimol/B4: 6.9926	Sterimol/L: 17.5683

Surface and Volume Properties
Accessible surface: 601.599	Positive charged surface: 484.95	Negative charged surface: 111.526	Volume: 320.625
Hydrophobic surface: 489.141	Hydrophilic surface: 112.458

Pharmacophoric Properties
Hydrogen bond donors: 1	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.