MMsINC Database Search


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MMsINC code: MMs01261610

Type: Neutral
Formula: C₂₁H₂₃N₃O₅

SMILES:

O(C)c1ccc(cc1)C1(NC(=O)N(CC(=O)N(C)C)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H23N3O5/c1-23(2)18(25)13-24-19(26)21(22-20(24)27,14-5-9-16(28-3)10-6-14)15-7-11-17(29-4)12-8-15/h5-12H,13H2,1-4H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.479 kcal/mol

Physical Properties
Molecular Weight: 397.431 g/mol	logS: -3.73763	SlogP: 1.8989	Reactive groups: 0

Topological Properties
Globularity: 0.131236	Sterimol/B1: 4.13558	Sterimol/B2: 4.46169	Sterimol/B3: 5.38257
Sterimol/B4: 8.79133	Sterimol/L: 17.1098

Surface and Volume Properties
Accessible surface: 655.052	Positive charged surface: 479.363	Negative charged surface: 175.689	Volume: 370.875
Hydrophobic surface: 538.573	Hydrophilic surface: 116.479

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.