MMsINC Database Search


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MMsINC code: MMs00779113

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O1CCN(CC1)c1ccc(NC(=O)Cc2ccccc2)cc1C(OCC)=O

InChI:

InChI=1/C21H24N2O4/c1-2-27-21(25)18-15-17(8-9-19(18)23-10-12-26-13-11-23)22-20(24)14-16-6-4-3-5-7-16/h3-9,15H,2,10-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.531 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.34417	SlogP: 2.88107	Reactive groups: 0

Topological Properties
Globularity: 0.0751177	Sterimol/B1: 2.54102	Sterimol/B2: 3.05705	Sterimol/B3: 4.52967
Sterimol/B4: 9.84542	Sterimol/L: 17.1938

Surface and Volume Properties
Accessible surface: 665.011	Positive charged surface: 484.566	Negative charged surface: 180.445	Volume: 359.875
Hydrophobic surface: 562.331	Hydrophilic surface: 102.68

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.