MMsINC Database Search


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MMsINC code: MMs00162608

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

OC1(c2c(N(CC(=O)N)C1=O)cccc2)CC(=O)c1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6421 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.16493	SlogP: 2.414	Reactive groups: 0

Topological Properties
Globularity: 0.0679123	Sterimol/B1: 3.98886	Sterimol/B2: 4.00385	Sterimol/B3: 5.20266
Sterimol/B4: 5.81032	Sterimol/L: 17.5602

Surface and Volume Properties
Accessible surface: 631.972	Positive charged surface: 386.518	Negative charged surface: 245.455	Volume: 350.375
Hydrophobic surface: 413.275	Hydrophilic surface: 218.697

Pharmacophoric Properties
Hydrogen bond donors: 2	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.