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MMsINC code: MMs00921579

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

OC(=O)C1CCN(CC1)Cc1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C20H22N4O2/c25-20(26)16-8-12-22(13-9-16)15-17-14-21-24(18-6-2-1-3-7-18)19(17)23-10-4-5-11-23/h1-7,10-11,14,16H,8-9,12-13,15H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9818 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -2.18729	SlogP: 3.226	Reactive groups: 0

Topological Properties
Globularity: 0.16543	Sterimol/B1: 3.17675	Sterimol/B2: 3.77737	Sterimol/B3: 5.56745
Sterimol/B4: 6.58954	Sterimol/L: 15.8545

Surface and Volume Properties
Accessible surface: 591.175	Positive charged surface: 389.535	Negative charged surface: 201.64	Volume: 345.375
Hydrophobic surface: 464.867	Hydrophilic surface: 126.308

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.