MMsINC Database Search


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MMsINC code: MMs02167475

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O1CCN(CC1)c1ccc(N2C(=O)CC(CC2=O)c2ccccc2)cc1

InChI:

InChI=1/C21H22N2O3/c24-20-14-17(16-4-2-1-3-5-16)15-21(25)23(20)19-8-6-18(7-9-19)22-10-12-26-13-11-22/h1-9,17H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.431 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -3.70379	SlogP: 2.9604	Reactive groups: 0

Topological Properties
Globularity: 0.0326438	Sterimol/B1: 3.53325	Sterimol/B2: 3.62229	Sterimol/B3: 3.84419
Sterimol/B4: 4.15851	Sterimol/L: 19.4869

Surface and Volume Properties
Accessible surface: 608.804	Positive charged surface: 399.733	Negative charged surface: 209.07	Volume: 340
Hydrophobic surface: 516.365	Hydrophilic surface: 92.439

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.