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MMsINC code: MMs00386924

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O1CCN(CC1)C(C(=O)Nc1ccc(cc1C(=O)c1ccccc1)C)C

InChI:

InChI=1/C21H24N2O3/c1-15-8-9-19(18(14-15)20(24)17-6-4-3-5-7-17)22-21(25)16(2)23-10-12-26-13-11-23/h3-9,14,16H,10-13H2,1-2H3,(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.271 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.65028	SlogP: 2.88522	Reactive groups: 0

Topological Properties
Globularity: 0.12534	Sterimol/B1: 2.5404	Sterimol/B2: 4.01444	Sterimol/B3: 4.4598
Sterimol/B4: 10.1932	Sterimol/L: 15.4557

Surface and Volume Properties
Accessible surface: 603.03	Positive charged surface: 402.597	Negative charged surface: 200.432	Volume: 349
Hydrophobic surface: 522.194	Hydrophilic surface: 80.836

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

MMs00386925
ASINEX-ZINC04859772