MMsINC Database Search


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MMsINC code: MMs01712125

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1)CNC(=O)C1N(Cc2c(C1)cccc2)C(=O)C

InChI:

InChI=1/C20H22N2O3/c1-14(23)22-13-17-8-4-3-7-16(17)11-19(22)20(24)21-12-15-6-5-9-18(10-15)25-2/h3-10,19H,11-13H2,1-2H3,(H,21,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.175 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.6071	SlogP: 2.81757	Reactive groups: 0

Topological Properties
Globularity: 0.0729103	Sterimol/B1: 2.15491	Sterimol/B2: 3.11727	Sterimol/B3: 4.73593
Sterimol/B4: 7.91478	Sterimol/L: 18.0277

Surface and Volume Properties
Accessible surface: 610.752	Positive charged surface: 409.286	Negative charged surface: 201.466	Volume: 333
Hydrophobic surface: 540.356	Hydrophilic surface: 70.396

Pharmacophoric Properties
Hydrogen bond donors: 1	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.