MMsINC Database Search


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MMsINC code: MMs00640947

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O1CCOc2c1cc(Nc1c3cc(OC)ccc3ncc1C(OCC)=O)cc2

InChI:

InChI=1/C21H20N2O5/c1-3-26-21(24)16-12-22-17-6-5-14(25-2)11-15(17)20(16)23-13-4-7-18-19(10-13)28-9-8-27-18/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.433 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.60266	SlogP: 3.9349	Reactive groups: 0

Topological Properties
Globularity: 0.0933018	Sterimol/B1: 2.32596	Sterimol/B2: 3.89035	Sterimol/B3: 4.0135
Sterimol/B4: 12.405	Sterimol/L: 15.237

Surface and Volume Properties
Accessible surface: 648.067	Positive charged surface: 491.74	Negative charged surface: 153.466	Volume: 351
Hydrophobic surface: 538.265	Hydrophilic surface: 109.802

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.