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MMsINC code: MMs00967066

Type: Neutral
Formula: C₂₂H₂₄N₆O

SMILES:

O=C(NCc1ncccc1)CCC=1C(=Nc2n(nc3nc(cc(c23)C)C)C=1C)C

InChI:

InChI=1/C22H24N6O/c1-13-11-14(2)25-21-20(13)22-26-15(3)18(16(4)28(22)27-21)8-9-19(29)24-12-17-7-5-6-10-23-17/h5-7,10-11H,8-9,12H2,1-4H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.69 kcal/mol

Physical Properties
Molecular Weight: 388.475 g/mol	logS: -4.43835	SlogP: 4.14314	Reactive groups: 0

Topological Properties
Globularity: 0.0705912	Sterimol/B1: 2.61829	Sterimol/B2: 3.65628	Sterimol/B3: 5.1052
Sterimol/B4: 6.92512	Sterimol/L: 20.931

Surface and Volume Properties
Accessible surface: 695.322	Positive charged surface: 440.6	Negative charged surface: 249.435	Volume: 380.75
Hydrophobic surface: 574.73	Hydrophilic surface: 120.592

Pharmacophoric Properties
Hydrogen bond donors: 1	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.