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MMsINC code: MMs00349363

Type: Neutral
Formula: C₂₀H₂₈N₂O₄

SMILES:

O=C1C(C(=O)C)C(N(CCNCCO)C1=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H28N2O4/c1-13(24)16-17(14-5-7-15(8-6-14)20(2,3)4)22(19(26)18(16)25)11-9-21-10-12-23/h5-8,16-17,21,23H,9-12H2,1-4H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5166 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -3.58438	SlogP: 1.3191	Reactive groups: 0

Topological Properties
Globularity: 0.123224	Sterimol/B1: 2.25273	Sterimol/B2: 2.68231	Sterimol/B3: 5.50582
Sterimol/B4: 10.8078	Sterimol/L: 15.9416

Surface and Volume Properties
Accessible surface: 653.687	Positive charged surface: 436.183	Negative charged surface: 217.504	Volume: 362.75
Hydrophobic surface: 430.236	Hydrophilic surface: 223.451

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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