MMsINC Database Search


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MMsINC code: MMs03589296

Type: Neutral
Formula: C₂₁H₂₃N₃O₅

SMILES:

O1c2cc(ccc2OC1)-c1n(C)c(nc1)NCc1ccc(OC)c(OC)c1OC

InChI:

InChI=1/C21H23N3O5/c1-24-15(13-5-7-16-18(9-13)29-12-28-16)11-23-21(24)22-10-14-6-8-17(25-2)20(27-4)19(14)26-3/h5-9,11H,10,12H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.182 kcal/mol

Physical Properties
Molecular Weight: 397.431 g/mol	logS: -4.55063	SlogP: 4.0793	Reactive groups: 0

Topological Properties
Globularity: 0.0845315	Sterimol/B1: 3.56507	Sterimol/B2: 3.91576	Sterimol/B3: 5.50761
Sterimol/B4: 6.30292	Sterimol/L: 19.7957

Surface and Volume Properties
Accessible surface: 676.316	Positive charged surface: 541.579	Negative charged surface: 134.737	Volume: 374.75
Hydrophobic surface: 568.665	Hydrophilic surface: 107.651

Pharmacophoric Properties
Hydrogen bond donors: 1	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.