MMsINC Database Search


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MMsINC code: MMs00999669

Type: Neutral
Formula: C₂₅H₂₅N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc(Nc2cc(C)c(cc2)C)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.533 kcal/mol

Physical Properties
Molecular Weight: 415.493 g/mol	logS: -7.85064	SlogP: 5.68304	Reactive groups: 0

Topological Properties
Globularity: 0.0433389	Sterimol/B1: 2.7112	Sterimol/B2: 3.58616	Sterimol/B3: 4.24276
Sterimol/B4: 11.2873	Sterimol/L: 16.626

Surface and Volume Properties
Accessible surface: 686.796	Positive charged surface: 480.447	Negative charged surface: 196.675	Volume: 409.875
Hydrophobic surface: 627.339	Hydrophilic surface: 59.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.