MMsINC Database Search


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MMsINC code: MMs01737845

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

o1cccc1C(Cc1ccccc1)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C22H19NO3/c24-21-18-9-4-5-10-19(18)22(25)23(21)13-12-17(20-11-6-14-26-20)15-16-7-2-1-3-8-16/h1-11,14,17H,12-13,15H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8845 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.42137	SlogP: 4.29217	Reactive groups: 0

Topological Properties
Globularity: 0.0502059	Sterimol/B1: 3.438	Sterimol/B2: 3.44833	Sterimol/B3: 3.82218
Sterimol/B4: 6.69349	Sterimol/L: 18.1082

Surface and Volume Properties
Accessible surface: 601.577	Positive charged surface: 337.306	Negative charged surface: 264.271	Volume: 337.875
Hydrophobic surface: 523.645	Hydrophilic surface: 77.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.