MMsINC Database Search


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MMsINC code: MMs00986416

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CC(=O)N(Cc1ccccc1)C)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C21H22N2O3/c1-3-23-18-12-8-7-11-17(18)19(13-20(23)24)26-15-21(25)22(2)14-16-9-5-4-6-10-16/h4-13H,3,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0804 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.3573	SlogP: 3.3356	Reactive groups: 0

Topological Properties
Globularity: 0.0539481	Sterimol/B1: 2.85434	Sterimol/B2: 3.69139	Sterimol/B3: 4.14669
Sterimol/B4: 7.31917	Sterimol/L: 17.6223

Surface and Volume Properties
Accessible surface: 629.39	Positive charged surface: 397.696	Negative charged surface: 231.694	Volume: 349.25
Hydrophobic surface: 535.015	Hydrophilic surface: 94.375

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.