MMsINC Database Search


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MMsINC code: MMs01548555

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O1c2cc(OCC(=O)N(CC(=O)Nc3ccc(cc3)C)C)ccc2C=CC1=O

InChI:

InChI=1/C21H20N2O5/c1-14-3-7-16(8-4-14)22-19(24)12-23(2)20(25)13-27-17-9-5-15-6-10-21(26)28-18(15)11-17/h3-11H,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.675 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.35831	SlogP: 2.40312	Reactive groups: 0

Topological Properties
Globularity: 0.0374116	Sterimol/B1: 2.19322	Sterimol/B2: 2.84634	Sterimol/B3: 4.35558
Sterimol/B4: 8.2195	Sterimol/L: 20.7895

Surface and Volume Properties
Accessible surface: 669.127	Positive charged surface: 405.403	Negative charged surface: 263.724	Volume: 355
Hydrophobic surface: 522.43	Hydrophilic surface: 146.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.