MMsINC Database Search


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MMsINC code: MMs01391449

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8081 kcal/mol

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

Topological Properties
Globularity: 0.0567161	Sterimol/B1: 3.39654	Sterimol/B2: 3.67403	Sterimol/B3: 4.17813
Sterimol/B4: 6.10554	Sterimol/L: 20.2076

Surface and Volume Properties
Accessible surface: 639.951	Positive charged surface: 409.418	Negative charged surface: 230.533	Volume: 350
Hydrophobic surface: 530.737	Hydrophilic surface: 109.214

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.