MMsINC Database Search


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MMsINC code: MMs00180331

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1ncc(n1C)-c1cc(OC)ccc1

InChI:

InChI=1/C21H25N3O4/c1-24-17(15-7-6-8-16(11-15)25-2)13-23-21(24)22-12-14-9-18(26-3)20(28-5)19(10-14)27-4/h6-11,13H,12H2,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.56 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -4.64591	SlogP: 4.3592	Reactive groups: 0

Topological Properties
Globularity: 0.0723422	Sterimol/B1: 3.27057	Sterimol/B2: 5.76931	Sterimol/B3: 5.78052
Sterimol/B4: 5.84271	Sterimol/L: 20.0253

Surface and Volume Properties
Accessible surface: 690.586	Positive charged surface: 570.522	Negative charged surface: 120.064	Volume: 376.25
Hydrophobic surface: 620.85	Hydrophilic surface: 69.736

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.