MMsINC Database Search


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MMsINC code: MMs00875667

Type: Neutral
Formula: C₂₅H₂₅N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)C1n2c(nc3c2cccc3)-c2c(N1CC)cccc2

InChI:

InChI=1/C25H25N3O3/c1-5-27-19-12-8-6-10-17(19)24-26-18-11-7-9-13-20(18)28(24)25(27)16-14-21(29-2)23(31-4)22(15-16)30-3/h6-15,25H,5H2,1-4H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.2 kcal/mol

Physical Properties
Molecular Weight: 415.493 g/mol	logS: -6.58748	SlogP: 5.2114	Reactive groups: 0

Topological Properties
Globularity: 0.434404	Sterimol/B1: 2.18539	Sterimol/B2: 5.86558	Sterimol/B3: 7.29883
Sterimol/B4: 8.01927	Sterimol/L: 12.7227

Surface and Volume Properties
Accessible surface: 648.924	Positive charged surface: 479.3	Negative charged surface: 169.624	Volume: 402.875
Hydrophobic surface: 580.524	Hydrophilic surface: 68.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.