MMsINC Database Search


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MMsINC code: MMs01203876

Type: Neutral
Formula: C₂₃H₂₆N₆O₂

SMILES:

o1nc(-c2ccccc2)c(CN(C(=O)c2nn(C)c(c2)C)Cc2n(nc(c2)C)C)c1C

InChI:

InChI=1/C23H26N6O2/c1-15-11-19(28(5)24-15)13-29(23(30)21-12-16(2)27(4)25-21)14-20-17(3)31-26-22(20)18-9-7-6-8-10-18/h6-12H,13-14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.871 kcal/mol

Physical Properties
Molecular Weight: 418.501 g/mol	logS: -3.90846	SlogP: 4.82766	Reactive groups: 0

Topological Properties
Globularity: 0.227757	Sterimol/B1: 2.42745	Sterimol/B2: 3.92742	Sterimol/B3: 8.23127
Sterimol/B4: 8.6271	Sterimol/L: 16.0672

Surface and Volume Properties
Accessible surface: 676.936	Positive charged surface: 418.083	Negative charged surface: 258.853	Volume: 405.25
Hydrophobic surface: 591.451	Hydrophilic surface: 85.485

Pharmacophoric Properties
Hydrogen bond donors: 0	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.