MMsINC Database Search


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MMsINC code: MMs03151533

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CCC(=O)N2CCCC2)cc1

InChI:

InChI=1/C21H24N2O3/c24-20(12-13-21(25)23-14-4-5-15-23)22-18-8-10-19(11-9-18)26-16-17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-16H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8069 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.78805	SlogP: 3.8731	Reactive groups: 0

Topological Properties
Globularity: 0.0201094	Sterimol/B1: 3.03871	Sterimol/B2: 3.15267	Sterimol/B3: 3.55944
Sterimol/B4: 5.66208	Sterimol/L: 22.8942

Surface and Volume Properties
Accessible surface: 676.902	Positive charged surface: 455.677	Negative charged surface: 221.225	Volume: 353.25
Hydrophobic surface: 589.956	Hydrophilic surface: 86.946

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.