MMsINC Database Search


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MMsINC code: MMs03154222

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O1c2cc(ccc2OC1)-c1n(CCOC)c(nc1)NCc1cc(OC)ccc1

InChI:

InChI=1/C21H23N3O4/c1-25-9-8-24-18(16-6-7-19-20(11-16)28-14-27-19)13-23-21(24)22-12-15-4-3-5-17(10-15)26-2/h3-7,10-11,13H,8-9,12,14H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1258 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -4.59251	SlogP: 4.0787	Reactive groups: 0

Topological Properties
Globularity: 0.0572572	Sterimol/B1: 2.39285	Sterimol/B2: 3.50801	Sterimol/B3: 4.9023
Sterimol/B4: 9.02884	Sterimol/L: 19.2537

Surface and Volume Properties
Accessible surface: 678.186	Positive charged surface: 511.413	Negative charged surface: 166.772	Volume: 366.875
Hydrophobic surface: 568.661	Hydrophilic surface: 109.525

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.