MMsINC Database Search


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MMsINC code: MMs01208383

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

o1c2c(nc1-c1cccc(C)c1OCC(=O)N1CCOCC1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.823 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.74338	SlogP: 3.34924	Reactive groups: 0

Topological Properties
Globularity: 0.0994779	Sterimol/B1: 3.89446	Sterimol/B2: 4.29752	Sterimol/B3: 7.24424
Sterimol/B4: 7.30738	Sterimol/L: 14.846

Surface and Volume Properties
Accessible surface: 622.399	Positive charged surface: 416.233	Negative charged surface: 206.166	Volume: 352.75
Hydrophobic surface: 547.105	Hydrophilic surface: 75.294

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.