MMsINC Database Search


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MMsINC code: MMs00699644

Type: Neutral
Formula: C₂₃H₂₈N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)NC(C)(C)c2cc(ccc2)C(C)=C)cc1)CCOC

InChI:

InChI=1/C23H28N2O4/c1-16(2)18-7-6-8-19(15-18)23(3,4)25-22(27)24-20-11-9-17(10-12-20)21(26)29-14-13-28-5/h6-12,15H,1,13-14H2,2-5H3,(H2,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.663 kcal/mol

Physical Properties
Molecular Weight: 396.487 g/mol	logS: -5.80197	SlogP: 4.8912	Reactive groups: 0

Topological Properties
Globularity: 0.0239242	Sterimol/B1: 2.41441	Sterimol/B2: 3.51157	Sterimol/B3: 4.70324
Sterimol/B4: 6.64911	Sterimol/L: 21.3837

Surface and Volume Properties
Accessible surface: 741.862	Positive charged surface: 501.175	Negative charged surface: 240.687	Volume: 399.25
Hydrophobic surface: 593.094	Hydrophilic surface: 148.768

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.