MMsINC Database Search


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MMsINC code: MMs00768590

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O(C)c1ccc(cc1)/C(=N/Nc1nc(cc(n1)C)-c1ccccc1)/C

InChI:

InChI=1/C20H20N4O/c1-14-13-19(17-7-5-4-6-8-17)22-20(21-14)24-23-15(2)16-9-11-18(25-3)12-10-16/h4-13H,1-3H3,(H,21,22,24)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6273 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.57662	SlogP: 4.29672	Reactive groups: 0

Topological Properties
Globularity: 0.00410752	Sterimol/B1: 1.9776	Sterimol/B2: 2.51214	Sterimol/B3: 2.51437
Sterimol/B4: 8.48115	Sterimol/L: 20.7702

Surface and Volume Properties
Accessible surface: 633.567	Positive charged surface: 398.487	Negative charged surface: 229.488	Volume: 333.5
Hydrophobic surface: 564.204	Hydrophilic surface: 69.363

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.