MMsINC Database Search


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MMsINC code: MMs01803846

Type: Neutral
Formula: C₂₄H₂₈N₄O

SMILES:

O(CCCn1c2nc3c(nc2nc1-c1ccc(cc1)C(C)(C)C)cccc3)CC

InChI:

InChI=1/C24H28N4O/c1-5-29-16-8-15-28-22(17-11-13-18(14-12-17)24(2,3)4)27-21-23(28)26-20-10-7-6-9-19(20)25-21/h6-7,9-14H,5,8,15-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.167 kcal/mol

Physical Properties
Molecular Weight: 388.515 g/mol	logS: -8.84877	SlogP: 5.637	Reactive groups: 0

Topological Properties
Globularity: 0.0445086	Sterimol/B1: 2.46385	Sterimol/B2: 2.61422	Sterimol/B3: 4.63434
Sterimol/B4: 12.0782	Sterimol/L: 18.1197

Surface and Volume Properties
Accessible surface: 703.483	Positive charged surface: 476.482	Negative charged surface: 227.001	Volume: 399
Hydrophobic surface: 560.11	Hydrophilic surface: 143.373

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.