MMsINC Database Search


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MMsINC code: MMs01497369

Type: Neutral
Formula: C₂₀H₂₅N₃O₄

SMILES:

O(CC(=O)N\N=C\c1c(O)c(ncc1CO)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H25N3O4/c1-13-19(26)17(14(11-24)9-21-13)10-22-23-18(25)12-27-16-7-5-15(6-8-16)20(2,3)4/h5-10,24,26H,11-12H2,1-4H3,(H,23,25)/b22-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.975 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -4.09887	SlogP: 2.68092	Reactive groups: 0

Topological Properties
Globularity: 0.0138407	Sterimol/B1: 2.02728	Sterimol/B2: 3.54915	Sterimol/B3: 3.69901
Sterimol/B4: 8.59571	Sterimol/L: 20.4548

Surface and Volume Properties
Accessible surface: 677.915	Positive charged surface: 478.353	Negative charged surface: 199.562	Volume: 361.625
Hydrophobic surface: 449.618	Hydrophilic surface: 228.297

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.