MMsINC Database Search


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MMsINC code: MMs00159010

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)CCNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC

InChI:

InChI=1/C21H22N2O4/c1-3-23-17-7-5-4-6-16(17)19(24)18(21(23)26)20(25)22-13-12-14-8-10-15(27-2)11-9-14/h4-11,24H,3,12-13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3362 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.1724	SlogP: 2.68967	Reactive groups: 0

Topological Properties
Globularity: 0.0219216	Sterimol/B1: 2.37692	Sterimol/B2: 2.91742	Sterimol/B3: 3.99336
Sterimol/B4: 7.93221	Sterimol/L: 20.5393

Surface and Volume Properties
Accessible surface: 651.732	Positive charged surface: 420.827	Negative charged surface: 230.905	Volume: 352.625
Hydrophobic surface: 517.786	Hydrophilic surface: 133.946

Pharmacophoric Properties
Hydrogen bond donors: 2	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.