MMsINC Database Search


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MMsINC code: MMs00937873

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O1CCN(CC1)C(=O)C(NC(=O)C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C21H24N2O3/c1-16(21(25)23-12-14-26-15-13-23)22-20(24)19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.824 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.92021	SlogP: 2.182	Reactive groups: 0

Topological Properties
Globularity: 0.116737	Sterimol/B1: 2.55228	Sterimol/B2: 5.44464	Sterimol/B3: 5.60391
Sterimol/B4: 5.88928	Sterimol/L: 16.0151

Surface and Volume Properties
Accessible surface: 618.064	Positive charged surface: 406.78	Negative charged surface: 211.284	Volume: 350.875
Hydrophobic surface: 531.735	Hydrophilic surface: 86.329

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.