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MMsINC code: MMs01929447

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O=C1N2C=C(C=CC2=Nc2n(Cc3ccccc3)c(cc12)C(=O)NCC=C)C

InChI:

InChI=1/C22H20N4O2/c1-3-11-23-21(27)18-12-17-20(25(18)14-16-7-5-4-6-8-16)24-19-10-9-15(2)13-26(19)22(17)28/h3-10,12-13H,1,11,14H2,2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.676 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.24131	SlogP: 3.678	Reactive groups: 0

Topological Properties
Globularity: 0.0525515	Sterimol/B1: 3.17541	Sterimol/B2: 3.86395	Sterimol/B3: 4.99785
Sterimol/B4: 5.44936	Sterimol/L: 17.9348

Surface and Volume Properties
Accessible surface: 604.718	Positive charged surface: 338.47	Negative charged surface: 266.248	Volume: 357.875
Hydrophobic surface: 463.152	Hydrophilic surface: 141.566

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.