MMsINC Database Search


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MMsINC code: MMs01391450

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CCN1C(=O)C2(NC1=O)CCc1c2cccc1)c1ccc(OCC)cc1

InChI:

InChI=1/C21H22N2O4/c1-2-26-16-7-9-17(10-8-16)27-14-13-23-19(24)21(22-20(23)25)12-11-15-5-3-4-6-18(15)21/h3-10H,2,11-14H2,1H3,(H,22,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4298 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.41034	SlogP: 3.16907	Reactive groups: 0

Topological Properties
Globularity: 0.0688261	Sterimol/B1: 3.76175	Sterimol/B2: 4.45013	Sterimol/B3: 4.67567
Sterimol/B4: 6.97432	Sterimol/L: 17.8425

Surface and Volume Properties
Accessible surface: 632.411	Positive charged surface: 401.083	Negative charged surface: 231.328	Volume: 350.75
Hydrophobic surface: 517.001	Hydrophilic surface: 115.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.