MMsINC Database Search


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MMsINC code: MMs01812526

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(c1cnc(nc1-c1ccc(OCC(C)=C)cc1O)N)c1ccc(OC)cc1

InChI:

InChI=1/C21H21N3O4/c1-13(2)12-27-16-8-9-17(18(25)10-16)20-19(11-23-21(22)24-20)28-15-6-4-14(26-3)5-7-15/h4-11,25H,1,12H2,2-3H3,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6399 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -5.04024	SlogP: 4.1872	Reactive groups: 0

Topological Properties
Globularity: 0.0620252	Sterimol/B1: 2.72119	Sterimol/B2: 3.22843	Sterimol/B3: 4.48804
Sterimol/B4: 10.1971	Sterimol/L: 18.5887

Surface and Volume Properties
Accessible surface: 673.561	Positive charged surface: 457.917	Negative charged surface: 212.556	Volume: 362.75
Hydrophobic surface: 470.111	Hydrophilic surface: 203.45

Pharmacophoric Properties
Hydrogen bond donors: 2	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.