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MMsINC code: MMs00984258

Type: Neutral
Formula: C₂₁H₂₄N₆O₂

SMILES:

O(C)c1cc2-c3n(nc(n3)-c3cccnc3)C(=Nc2cc1OC)NCCC(C)C

InChI:

InChI=1/C21H24N6O2/c1-13(2)7-9-23-21-24-16-11-18(29-4)17(28-3)10-15(16)20-25-19(26-27(20)21)14-6-5-8-22-12-14/h5-6,8,10-13H,7,9H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.801 kcal/mol

Physical Properties
Molecular Weight: 392.463 g/mol	logS: -6.15241	SlogP: 3.5092	Reactive groups: 0

Topological Properties
Globularity: 0.0214138	Sterimol/B1: 2.33236	Sterimol/B2: 3.86115	Sterimol/B3: 8.39328
Sterimol/B4: 8.49348	Sterimol/L: 16.4212

Surface and Volume Properties
Accessible surface: 712.648	Positive charged surface: 559.326	Negative charged surface: 153.322	Volume: 378.75
Hydrophobic surface: 579.732	Hydrophilic surface: 132.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.