MMsINC Database Search


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MMsINC code: MMs02693230

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NNC(=O)Cc1ccccc1

InChI:

InChI=1/C19H22N2O4/c1-3-24-16-11-10-15(13-17(16)25-4-2)19(23)21-20-18(22)12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.33 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.40005	SlogP: 2.48767	Reactive groups: 0

Topological Properties
Globularity: 0.0255118	Sterimol/B1: 2.57282	Sterimol/B2: 3.61763	Sterimol/B3: 3.62239
Sterimol/B4: 9.34725	Sterimol/L: 18.6643

Surface and Volume Properties
Accessible surface: 661.555	Positive charged surface: 428.889	Negative charged surface: 232.666	Volume: 334.875
Hydrophobic surface: 507.148	Hydrophilic surface: 154.407

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.