MMsINC Database Search


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MMsINC code: MMs02871727

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O=C/1N(c2ccccc2)C(=O)N\C\1=C/c1cc(n(c1C)-c1nccc(c1)C)C

InChI:

InChI=1/C22H20N4O2/c1-14-9-10-23-20(11-14)25-15(2)12-17(16(25)3)13-19-21(27)26(22(28)24-19)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,24,28)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.687 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.51253	SlogP: 3.89486	Reactive groups: 0

Topological Properties
Globularity: 0.023072	Sterimol/B1: 2.37828	Sterimol/B2: 3.79006	Sterimol/B3: 4.84341
Sterimol/B4: 5.43187	Sterimol/L: 20.5676

Surface and Volume Properties
Accessible surface: 638.185	Positive charged surface: 366.577	Negative charged surface: 271.608	Volume: 357.875
Hydrophobic surface: 533.265	Hydrophilic surface: 104.92

Pharmacophoric Properties
Hydrogen bond donors: 1	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.