MMsINC Database Search


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MMsINC code: MMs01020160

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CC(=O)N(C)c1ccccc1C)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C21H22N2O3/c1-4-23-18-12-8-6-10-16(18)19(13-20(23)24)26-14-21(25)22(3)17-11-7-5-9-15(17)2/h5-13H,4,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.047 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.57373	SlogP: 3.38202	Reactive groups: 0

Topological Properties
Globularity: 0.0606754	Sterimol/B1: 3.00398	Sterimol/B2: 3.39705	Sterimol/B3: 4.89473
Sterimol/B4: 7.39354	Sterimol/L: 18.0656

Surface and Volume Properties
Accessible surface: 625.432	Positive charged surface: 386.316	Negative charged surface: 239.117	Volume: 344.75
Hydrophobic surface: 540.777	Hydrophilic surface: 84.655

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.