MMsINC Database Search


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MMsINC code: MMs00234136

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N(CC1=Cc2cc(ccc2NC1=O)C)C

InChI:

InChI=1/C22H24N2O5/c1-13-6-7-17-14(8-13)9-16(21(25)23-17)12-24(2)22(26)15-10-18(27-3)20(29-5)19(11-15)28-4/h6-11H,12H2,1-5H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.917 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -4.68432	SlogP: 3.12852	Reactive groups: 0

Topological Properties
Globularity: 0.0539742	Sterimol/B1: 3.66722	Sterimol/B2: 4.06131	Sterimol/B3: 4.07246
Sterimol/B4: 7.72414	Sterimol/L: 18.1566

Surface and Volume Properties
Accessible surface: 663.524	Positive charged surface: 500.649	Negative charged surface: 162.876	Volume: 378.375
Hydrophobic surface: 554.358	Hydrophilic surface: 109.166

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.