MMsINC Database Search


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MMsINC code: MMs01575382

Type: Neutral
Formula: C₂₃H₂₈N₂O₄

SMILES:

O(C(=O)c1ccccc1NC(=O)c1cc(ccc1)C)CC(=O)N(C(C)C)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.97 kcal/mol

Physical Properties
Molecular Weight: 396.487 g/mol	logS: -5.58594	SlogP: 4.04952	Reactive groups: 0

Topological Properties
Globularity: 0.0396731	Sterimol/B1: 2.9697	Sterimol/B2: 3.21458	Sterimol/B3: 4.38585
Sterimol/B4: 9.54239	Sterimol/L: 18.9459

Surface and Volume Properties
Accessible surface: 701.554	Positive charged surface: 432.281	Negative charged surface: 269.272	Volume: 400.5
Hydrophobic surface: 551.95	Hydrophilic surface: 149.604

Pharmacophoric Properties
Hydrogen bond donors: 1	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.