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MMsINC code: MMs01620356

Type: Neutral
Formula: C₂₄H₂₀N₆O

SMILES:

O1CCN(CC1)c1nnc(n1-c1ccccc1)/C(=C\c1cc2c(nccc2)cc1)/C#N

InChI:

InChI=1/C24H20N6O/c25-17-20(16-18-8-9-22-19(15-18)5-4-10-26-22)23-27-28-24(29-11-13-31-14-12-29)30(23)21-6-2-1-3-7-21/h1-10,15-16H,11-14H2/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.134 kcal/mol

Physical Properties
Molecular Weight: 408.465 g/mol	logS: -5.57648	SlogP: 3.71628	Reactive groups: 0

Topological Properties
Globularity: 0.0475782	Sterimol/B1: 2.54943	Sterimol/B2: 3.3163	Sterimol/B3: 4.36504
Sterimol/B4: 8.52806	Sterimol/L: 18.7892

Surface and Volume Properties
Accessible surface: 654.864	Positive charged surface: 431.56	Negative charged surface: 218.175	Volume: 388.875
Hydrophobic surface: 548.584	Hydrophilic surface: 106.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.