MMsINC Database Search


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MMsINC code: MMs00116958

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(C)c1ccc(Nc2nc(nc(Nc3ccc(OC)cc3)c2)C)cc1

InChI:

InChI=1/C19H20N4O2/c1-13-20-18(22-14-4-8-16(24-2)9-5-14)12-19(21-13)23-15-6-10-17(25-3)11-7-15/h4-12H,1-3H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4556 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.24395	SlogP: 4.28942	Reactive groups: 0

Topological Properties
Globularity: 0.031076	Sterimol/B1: 2.10684	Sterimol/B2: 2.61612	Sterimol/B3: 3.85089
Sterimol/B4: 6.7221	Sterimol/L: 19.2215

Surface and Volume Properties
Accessible surface: 625.94	Positive charged surface: 442.4	Negative charged surface: 183.54	Volume: 325.75
Hydrophobic surface: 536.783	Hydrophilic surface: 89.157

Pharmacophoric Properties
Hydrogen bond donors: 2	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.