MMsINC Database Search


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MMsINC code: MMs01964553

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)CN1c2c(cc(cc2)CC)C(NC(=O)C)C1=O

InChI:

InChI=1/C20H22N2O3/c1-4-14-7-10-18-17(11-14)19(21-13(2)23)20(24)22(18)12-15-5-8-16(25-3)9-6-15/h5-11,19H,4,12H2,1-3H3,(H,21,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6224 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.59073	SlogP: 3.34347	Reactive groups: 0

Topological Properties
Globularity: 0.177432	Sterimol/B1: 2.39839	Sterimol/B2: 3.84818	Sterimol/B3: 4.92476
Sterimol/B4: 9.48344	Sterimol/L: 15.6355

Surface and Volume Properties
Accessible surface: 612.091	Positive charged surface: 406.386	Negative charged surface: 205.705	Volume: 335.5
Hydrophobic surface: 496.782	Hydrophilic surface: 115.309

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.