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MMsINC code: MMs00325282

Type: Neutral
Formula: C₂₂H₂₈N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCc1ccccc1)N1CCN(CC1)CC(C)=C)C

InChI:

InChI=1/C22H28N6O2/c1-16(2)15-26-11-13-27(14-12-26)21-23-19-18(20(29)24-22(30)25(19)3)28(21)10-9-17-7-5-4-6-8-17/h4-8H,1,9-15H2,2-3H3,(H,24,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0701 kcal/mol

Physical Properties
Molecular Weight: 408.506 g/mol	logS: -3.71275	SlogP: 2.38987	Reactive groups: 0

Topological Properties
Globularity: 0.0792581	Sterimol/B1: 3.41535	Sterimol/B2: 4.488	Sterimol/B3: 6.87716
Sterimol/B4: 8.66889	Sterimol/L: 15.4841

Surface and Volume Properties
Accessible surface: 692.323	Positive charged surface: 486.502	Negative charged surface: 205.821	Volume: 398.625
Hydrophobic surface: 520.7	Hydrophilic surface: 171.623

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00325283
ASINEX-ZINC04316540