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MMsINC code: MMs01366299

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C1N(N(C)C(C)=C1NC(=O)CCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C22H22N4O2/c1-15-21(22(28)26(25(15)2)17-8-4-3-5-9-17)24-20(27)13-12-16-14-23-19-11-7-6-10-18(16)19/h3-11,14,23H,12-13H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.543 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -4.22073	SlogP: 3.34177	Reactive groups: 0

Topological Properties
Globularity: 0.0316898	Sterimol/B1: 2.0627	Sterimol/B2: 2.72797	Sterimol/B3: 3.65635
Sterimol/B4: 8.14936	Sterimol/L: 19.7736

Surface and Volume Properties
Accessible surface: 669.06	Positive charged surface: 409.984	Negative charged surface: 255.09	Volume: 365.625
Hydrophobic surface: 552.962	Hydrophilic surface: 116.098

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