MMsINC Database Search


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MMsINC code: MMs00068585

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCN(CC1)C(=O)Cc1ccccc1

InChI:

InChI=1/C20H22N2O3/c1-25-18-9-7-17(8-10-18)20(24)22-13-11-21(12-14-22)19(23)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.078 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.52019	SlogP: 2.22227	Reactive groups: 0

Topological Properties
Globularity: 0.0620899	Sterimol/B1: 2.31408	Sterimol/B2: 3.07154	Sterimol/B3: 4.31348
Sterimol/B4: 7.20585	Sterimol/L: 19.2982

Surface and Volume Properties
Accessible surface: 607.55	Positive charged surface: 417.11	Negative charged surface: 190.439	Volume: 335
Hydrophobic surface: 538.67	Hydrophilic surface: 68.88

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

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.