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MMsINC code: MMs01041028

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O1Cc2c(n(nc2C(=O)NCCc2c3c([nH]c2)cccc3)C)-c2c1cccc2

InChI:

InChI=1/C22H20N4O2/c1-26-21-16-7-3-5-9-19(16)28-13-17(21)20(25-26)22(27)23-11-10-14-12-24-18-8-4-2-6-15(14)18/h2-9,12,24H,10-11,13H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.284 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.70121	SlogP: 4.05887	Reactive groups: 0

Topological Properties
Globularity: 0.051806	Sterimol/B1: 2.20139	Sterimol/B2: 4.36805	Sterimol/B3: 4.81156
Sterimol/B4: 7.26426	Sterimol/L: 20.2923

Surface and Volume Properties
Accessible surface: 650.068	Positive charged surface: 418.041	Negative charged surface: 227.063	Volume: 356.25
Hydrophobic surface: 511.24	Hydrophilic surface: 138.828

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.