MMsINC Database Search


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MMsINC code: MMs01619074

Type: Neutral
Formula: C₂₆H₂₈N₂O₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)N(CC)CC)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C26H28N2O3/c1-3-28(4-2)26(30)21-14-16-23(17-15-21)27-25(29)19-31-24-13-9-8-12-22(24)18-20-10-6-5-7-11-20/h5-17H,3-4,18-19H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.115 kcal/mol

Physical Properties
Molecular Weight: 416.521 g/mol	logS: -5.92918	SlogP: 4.77687	Reactive groups: 0

Topological Properties
Globularity: 0.057514	Sterimol/B1: 2.99117	Sterimol/B2: 4.08645	Sterimol/B3: 5.54333
Sterimol/B4: 7.27815	Sterimol/L: 19.7746

Surface and Volume Properties
Accessible surface: 729.845	Positive charged surface: 459.152	Negative charged surface: 270.693	Volume: 422.25
Hydrophobic surface: 623.296	Hydrophilic surface: 106.549

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.