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MMsINC code: MMs01658445

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C21H22N2O3/c1-15(11-12-16-7-3-2-4-8-16)23-20(24)14-26-21(25)18-13-22-19-10-6-5-9-17(18)19/h2-10,13,15,22H,11-12,14H2,1H3,(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2193 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.58743	SlogP: 3.46217	Reactive groups: 0

Topological Properties
Globularity: 0.0375845	Sterimol/B1: 2.17829	Sterimol/B2: 2.49091	Sterimol/B3: 4.85999
Sterimol/B4: 7.82406	Sterimol/L: 21.0743

Surface and Volume Properties
Accessible surface: 667.585	Positive charged surface: 393.541	Negative charged surface: 268.653	Volume: 348.875
Hydrophobic surface: 521.214	Hydrophilic surface: 146.371

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.