MMsINC Database Search


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MMsINC code: MMs00859381

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C)c1ccc(OC)cc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)C(C)C

InChI:

InChI=1/C21H22N2O5/c1-12(2)18(23-20(25)14-7-5-6-8-15(14)21(23)26)19(24)22-16-11-13(27-3)9-10-17(16)28-4/h5-12,18H,1-4H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.089 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.76267	SlogP: 2.9631	Reactive groups: 0

Topological Properties
Globularity: 0.0582312	Sterimol/B1: 2.27777	Sterimol/B2: 3.42091	Sterimol/B3: 4.50478
Sterimol/B4: 10.0577	Sterimol/L: 15.9695

Surface and Volume Properties
Accessible surface: 635.106	Positive charged surface: 423.45	Negative charged surface: 211.657	Volume: 357.75
Hydrophobic surface: 511.31	Hydrophilic surface: 123.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.