MMsINC Database Search


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MMsINC code: MMs00330217

Type: Neutral
Formula: C₂₁H₂₃N₃O₅

SMILES:

O1c2cc(ccc2OC1)-c1n(C)c(nc1)NCc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C21H23N3O5/c1-24-15(14-5-6-16-17(9-14)29-12-28-16)11-23-21(24)22-10-13-7-18(25-2)20(27-4)19(8-13)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)=115.718 kcal/mol

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

Topological Properties
Globularity: 0.0649257	Sterimol/B1: 2.70683	Sterimol/B2: 5.80912	Sterimol/B3: 5.87023
Sterimol/B4: 5.88311	Sterimol/L: 20.3498

Surface and Volume Properties
Accessible surface: 684.665	Positive charged surface: 556.419	Negative charged surface: 128.245	Volume: 374.375
Hydrophobic surface: 568.555	Hydrophilic surface: 116.11

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.