MMsINC Database Search


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MMsINC code: MMs00856620

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C2CCN(CC2)C(=O)c2ccccc2C)cc1)CC

InChI:

InChI=1/C23H26N2O4/c1-3-29-23(28)18-8-10-19(11-9-18)24-21(26)17-12-14-25(15-13-17)22(27)20-7-5-4-6-16(20)2/h4-11,17H,3,12-15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9038 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -4.91317	SlogP: 3.66262	Reactive groups: 0

Topological Properties
Globularity: 0.0663759	Sterimol/B1: 3.85682	Sterimol/B2: 4.31106	Sterimol/B3: 4.86626
Sterimol/B4: 5.6516	Sterimol/L: 21.0212

Surface and Volume Properties
Accessible surface: 701.727	Positive charged surface: 459.154	Negative charged surface: 242.573	Volume: 386.875
Hydrophobic surface: 582.122	Hydrophilic surface: 119.605

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.