MMsINC Database Search


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MMsINC code: MMs00892781

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CC(=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1)c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O4/c1-16-7-9-18(10-8-16)27-15-21(26)22-13-19(24)23(20(25)14-22)12-11-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.874 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.40786	SlogP: 1.81389	Reactive groups: 0

Topological Properties
Globularity: 0.0254118	Sterimol/B1: 2.78649	Sterimol/B2: 2.95283	Sterimol/B3: 4.07112
Sterimol/B4: 6.99114	Sterimol/L: 21.1925

Surface and Volume Properties
Accessible surface: 656.992	Positive charged surface: 388.097	Negative charged surface: 268.895	Volume: 353.625
Hydrophobic surface: 535.037	Hydrophilic surface: 121.955

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.