MMsINC Database Search


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MMsINC code: MMs01356834

Type: Neutral
Formula: C₂₃H₂₈N₂O₄

SMILES:

O(C(=O)CNC(=O)c1ccc(cc1)-c1ccccc1)CC(=O)N(C(C)C)C(C)C

InChI:

InChI=1/C23H28N2O4/c1-16(2)25(17(3)4)21(26)15-29-22(27)14-24-23(28)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,16-17H,14-15H2,1-4H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.299 kcal/mol

Physical Properties
Molecular Weight: 396.487 g/mol	logS: -5.74098	SlogP: 3.272	Reactive groups: 1

Topological Properties
Globularity: 0.019633	Sterimol/B1: 2.49646	Sterimol/B2: 2.94659	Sterimol/B3: 4.68538
Sterimol/B4: 7.04642	Sterimol/L: 23.0922

Surface and Volume Properties
Accessible surface: 709.62	Positive charged surface: 400.326	Negative charged surface: 298.724	Volume: 397.75
Hydrophobic surface: 518.745	Hydrophilic surface: 190.875

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.