MMsINC Database Search


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MMsINC code: MMs01049921

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

o1cccc1-c1n(CC(=O)Nc2c(cccc2C)CC)c(cc1)C(OC)=O

InChI:

InChI=1/C21H22N2O4/c1-4-15-8-5-7-14(2)20(15)22-19(24)13-23-16(18-9-6-12-27-18)10-11-17(23)21(25)26-3/h5-12H,4,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5607 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.05198	SlogP: 4.31059	Reactive groups: 0

Topological Properties
Globularity: 0.127427	Sterimol/B1: 3.20033	Sterimol/B2: 3.22837	Sterimol/B3: 3.33942
Sterimol/B4: 9.90193	Sterimol/L: 13.4868

Surface and Volume Properties
Accessible surface: 584.952	Positive charged surface: 353.758	Negative charged surface: 231.195	Volume: 357.5
Hydrophobic surface: 507.174	Hydrophilic surface: 77.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.