MMsINC Database Search


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MMsINC code: MMs00625738

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O(C(=O)CC)c1cc(ccc1)C(=O)Nc1ccccc1-c1ccccc1

InChI:

InChI=1/C22H19NO3/c1-2-21(24)26-18-12-8-11-17(15-18)22(25)23-20-14-7-6-13-19(20)16-9-4-3-5-10-16/h3-15H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.683 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -6.33654	SlogP: 4.9213	Reactive groups: 0

Topological Properties
Globularity: 0.0606523	Sterimol/B1: 2.3452	Sterimol/B2: 5.38074	Sterimol/B3: 5.99077
Sterimol/B4: 6.11712	Sterimol/L: 16.8924

Surface and Volume Properties
Accessible surface: 617.757	Positive charged surface: 354.127	Negative charged surface: 259.595	Volume: 341.125
Hydrophobic surface: 533.849	Hydrophilic surface: 83.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.