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MMsINC code: MMs03039928

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CC)c1cc(ccc1)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C21H22N2O3/c1-3-26-14-8-6-7-13(11-14)19-20-16(12-18(23-19)21(24)25-2)15-9-4-5-10-17(15)22-20/h4-11,18-19,22-23H,3,12H2,1-2H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0425 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.30573	SlogP: 3.43877	Reactive groups: 0

Topological Properties
Globularity: 0.173903	Sterimol/B1: 2.72196	Sterimol/B2: 5.69325	Sterimol/B3: 5.90381
Sterimol/B4: 7.97814	Sterimol/L: 15.0794

Surface and Volume Properties
Accessible surface: 628.546	Positive charged surface: 413.638	Negative charged surface: 209.404	Volume: 338.25
Hydrophobic surface: 524.67	Hydrophilic surface: 103.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03039929
PUBCHEM-ZINC03678429