MMsINC Database Search


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MMsINC code: MMs01618405

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O(CC(=O)N(CC(=O)Nc1cc(OC)ccc1)C)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C21H24N2O5/c1-4-19(24)15-8-10-17(11-9-15)28-14-21(26)23(2)13-20(25)22-16-6-5-7-18(12-16)27-3/h5-12H,4,13-14H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.014 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -4.06269	SlogP: 2.7638	Reactive groups: 0

Topological Properties
Globularity: 0.0453646	Sterimol/B1: 3.26734	Sterimol/B2: 3.58913	Sterimol/B3: 5.35966
Sterimol/B4: 6.45693	Sterimol/L: 22.8405

Surface and Volume Properties
Accessible surface: 700.892	Positive charged surface: 477.419	Negative charged surface: 223.473	Volume: 370.75
Hydrophobic surface: 555.124	Hydrophilic surface: 145.768

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.