MMsINC Database Search


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MMsINC code: MMs01041577

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O1CC(=O)N(c2cc(ccc12)C)C(C(=O)NCc1ccccc1OCC)C

InChI:

InChI=1/C21H24N2O4/c1-4-26-18-8-6-5-7-16(18)12-22-21(25)15(3)23-17-11-14(2)9-10-19(17)27-13-20(23)24/h5-11,15H,4,12-13H2,1-3H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.144 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.79939	SlogP: 3.09042	Reactive groups: 0

Topological Properties
Globularity: 0.088009	Sterimol/B1: 2.48976	Sterimol/B2: 2.54061	Sterimol/B3: 5.21075
Sterimol/B4: 8.76212	Sterimol/L: 16.3369

Surface and Volume Properties
Accessible surface: 653.668	Positive charged surface: 425.016	Negative charged surface: 228.652	Volume: 357.625
Hydrophobic surface: 546.629	Hydrophilic surface: 107.039

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.