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MMsINC code: MMs00772656

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O(CC)c1ccccc1N\C(=N\C(=O)c1ccccc1)\Nc1nc(cc(n1)C)C

InChI:

InChI=1/C22H23N5O2/c1-4-29-19-13-9-8-12-18(19)25-22(26-20(28)17-10-6-5-7-11-17)27-21-23-15(2)14-16(3)24-21/h5-14H,4H2,1-3H3,(H2,23,24,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1036 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -6.011	SlogP: 4.21254	Reactive groups: 0

Topological Properties
Globularity: 0.0663817	Sterimol/B1: 2.28954	Sterimol/B2: 5.2148	Sterimol/B3: 5.34046
Sterimol/B4: 9.60225	Sterimol/L: 14.56

Surface and Volume Properties
Accessible surface: 676.437	Positive charged surface: 434.298	Negative charged surface: 242.139	Volume: 379
Hydrophobic surface: 577.701	Hydrophilic surface: 98.736

Pharmacophoric Properties
Hydrogen bond donors: 2	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.