MMsINC Database Search


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MMsINC code: MMs01213635

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C)c1ccc(cc1)C(CC(=O)NCCOC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H24N2O3/c1-25-12-11-22-21(24)13-18(15-7-9-16(26-2)10-8-15)19-14-23-20-6-4-3-5-17(19)20/h3-10,14,18,23H,11-13H2,1-2H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7004 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.59978	SlogP: 3.4611	Reactive groups: 0

Topological Properties
Globularity: 0.13964	Sterimol/B1: 2.36749	Sterimol/B2: 3.43447	Sterimol/B3: 5.27621
Sterimol/B4: 10.7905	Sterimol/L: 17.291

Surface and Volume Properties
Accessible surface: 654.923	Positive charged surface: 476.879	Negative charged surface: 175.056	Volume: 354.125
Hydrophobic surface: 568.53	Hydrophilic surface: 86.393

Pharmacophoric Properties
Hydrogen bond donors: 2	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.