MMsINC Database Search


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MMsINC code: MMs00979180

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1cc2nc3c4c(n(c3nc2cc1OC)C(C)C)cccc4

InChI:

InChI=1/C19H19N3O2/c1-11(2)22-15-8-6-5-7-12(15)18-19(22)21-14-10-17(24-4)16(23-3)9-13(14)20-18/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.934 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.14827	SlogP: 4.4313	Reactive groups: 0

Topological Properties
Globularity: 0.039547	Sterimol/B1: 2.37328	Sterimol/B2: 2.50582	Sterimol/B3: 4.87592
Sterimol/B4: 8.28671	Sterimol/L: 15.1429

Surface and Volume Properties
Accessible surface: 575.582	Positive charged surface: 404.835	Negative charged surface: 164.626	Volume: 314.875
Hydrophobic surface: 483.103	Hydrophilic surface: 92.479

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.