MMsINC Database Search


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MMsINC code: MMs00366963

Type: Neutral
Formula: C₂₁H₂₁N₃O₅

SMILES:

O(C)c1cc(cc(OC)c1O)C1n2c3c(nc2NC(C)=C1C(OC)=O)cccc3

InChI:

InChI=1/C21H21N3O5/c1-11-17(20(26)29-4)18(12-9-15(27-2)19(25)16(10-12)28-3)24-14-8-6-5-7-13(14)23-21(24)22-11/h5-10,18,25H,1-4H3,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.626 kcal/mol

Physical Properties
Molecular Weight: 395.415 g/mol	logS: -4.74883	SlogP: 3.3165	Reactive groups: 0

Topological Properties
Globularity: 0.437907	Sterimol/B1: 2.20036	Sterimol/B2: 4.06549	Sterimol/B3: 6.98394
Sterimol/B4: 10.7299	Sterimol/L: 14.5997

Surface and Volume Properties
Accessible surface: 625.634	Positive charged surface: 449.071	Negative charged surface: 176.563	Volume: 362.125
Hydrophobic surface: 478.328	Hydrophilic surface: 147.306

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.