MMsINC Database Search


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MMsINC code: MMs00352215

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(N2CC(CC2=O)C(=O)NCCC)cc1

InChI:

InChI=1/C21H24N2O3/c1-2-12-22-21(25)17-13-20(24)23(14-17)18-8-10-19(11-9-18)26-15-16-6-4-3-5-7-16/h3-11,17H,2,12-15H2,1H3,(H,22,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2218 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.78805	SlogP: 3.4111	Reactive groups: 0

Topological Properties
Globularity: 0.0383811	Sterimol/B1: 2.21615	Sterimol/B2: 3.90471	Sterimol/B3: 4.09835
Sterimol/B4: 7.33841	Sterimol/L: 21.6548

Surface and Volume Properties
Accessible surface: 664.979	Positive charged surface: 425.382	Negative charged surface: 239.597	Volume: 352.125
Hydrophobic surface: 558.848	Hydrophilic surface: 106.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.