MMsINC Database Search


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MMsINC code: MMs01852588

Type: Neutral
Formula: C₂₂H₂₄N₄O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc2nc3c(nc2n1CCCC)cccc3

InChI:

InChI=1/C22H24N4O3/c1-5-6-11-26-21(14-12-17(27-2)19(29-4)18(13-14)28-3)25-20-22(26)24-16-10-8-7-9-15(16)23-20/h7-10,12-13H,5-6,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.043 kcal/mol

Physical Properties
Molecular Weight: 392.459 g/mol	logS: -7.35291	SlogP: 4.7388	Reactive groups: 0

Topological Properties
Globularity: 0.0389012	Sterimol/B1: 2.43148	Sterimol/B2: 2.56338	Sterimol/B3: 3.82816
Sterimol/B4: 11.586	Sterimol/L: 18.1222

Surface and Volume Properties
Accessible surface: 655.456	Positive charged surface: 486.375	Negative charged surface: 169.08	Volume: 378.5
Hydrophobic surface: 553.774	Hydrophilic surface: 101.682

Pharmacophoric Properties
Hydrogen bond donors: 0	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.