MMsINC Database Search


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MMsINC code: MMs01856892

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O(C)c1cc(ccc1OC)-c1c(nc(nc1C)N)-c1ccc(OCC)cc1O

InChI:

InChI=1/C21H23N3O4/c1-5-28-14-7-8-15(16(25)11-14)20-19(12(2)23-21(22)24-20)13-6-9-17(26-3)18(10-13)27-4/h6-11,25H,5H2,1-4H3,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2186 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -5.86171	SlogP: 3.82272	Reactive groups: 0

Topological Properties
Globularity: 0.206848	Sterimol/B1: 4.07687	Sterimol/B2: 5.12443	Sterimol/B3: 5.64647
Sterimol/B4: 7.74595	Sterimol/L: 15.1476

Surface and Volume Properties
Accessible surface: 654.281	Positive charged surface: 499.856	Negative charged surface: 150.967	Volume: 364.5
Hydrophobic surface: 466.525	Hydrophilic surface: 187.756

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.