MMsINC Database Search


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MMsINC code: MMs00986737

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CCCC(=O)Nc1ccccc1C)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C21H22N2O3/c1-15-8-3-5-10-17(15)22-20(24)12-7-13-26-19-14-21(25)23(2)18-11-6-4-9-16(18)19/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4998 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.4362	SlogP: 3.74782	Reactive groups: 0

Topological Properties
Globularity: 0.0109972	Sterimol/B1: 2.21962	Sterimol/B2: 2.94726	Sterimol/B3: 3.38121
Sterimol/B4: 7.42481	Sterimol/L: 19.3569

Surface and Volume Properties
Accessible surface: 638.886	Positive charged surface: 417.587	Negative charged surface: 221.298	Volume: 344.875
Hydrophobic surface: 563.863	Hydrophilic surface: 75.023

Pharmacophoric Properties
Hydrogen bond donors: 1	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.