MMsINC Database Search


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MMsINC code: MMs03794234

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O=C1N(NC(C)=C1/C(=N\NC(=O)Cc1ccccc1)/C)c1ccccc1

InChI:

InChI=1/C20H20N4O2/c1-14(21-22-18(25)13-16-9-5-3-6-10-16)19-15(2)23-24(20(19)26)17-11-7-4-8-12-17/h3-12,23H,13H2,1-2H3,(H,22,25)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.835 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -4.46277	SlogP: 2.54657	Reactive groups: 0

Topological Properties
Globularity: 0.0298103	Sterimol/B1: 1.969	Sterimol/B2: 3.59636	Sterimol/B3: 3.74517
Sterimol/B4: 9.63739	Sterimol/L: 18.3522

Surface and Volume Properties
Accessible surface: 638.09	Positive charged surface: 365.3	Negative charged surface: 272.79	Volume: 340.125
Hydrophobic surface: 537.984	Hydrophilic surface: 100.106

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.