MMsINC Database Search


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MMsINC code: MMs01922399

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3)CC

InChI:

InChI=1/C20H18N4O2/c1-3-24-19-16(12-13-7-4-5-10-17(13)21-19)18(23-24)22-20(25)14-8-6-9-15(11-14)26-2/h4-12H,3H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7826 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -6.04605	SlogP: 4.1317	Reactive groups: 0

Topological Properties
Globularity: 0.0111878	Sterimol/B1: 2.05674	Sterimol/B2: 2.47316	Sterimol/B3: 3.43821
Sterimol/B4: 9.75854	Sterimol/L: 19.1608

Surface and Volume Properties
Accessible surface: 613.645	Positive charged surface: 389.705	Negative charged surface: 214.104	Volume: 330.25
Hydrophobic surface: 511.197	Hydrophilic surface: 102.448

Pharmacophoric Properties
Hydrogen bond donors: 1	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.