MMsINC Database Search


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MMsINC code: MMs03037991

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O(CC)c1ccc2c(cccc2)c1-c1cc2n(C=CC=C2C)c1C=O

InChI:

InChI=1/C22H19NO2/c1-3-25-21-11-10-16-8-4-5-9-17(16)22(21)18-13-19-15(2)7-6-12-23(19)20(18)14-24/h4-14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9675 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.63365	SlogP: 5.4071	Reactive groups: 1

Topological Properties
Globularity: 0.207068	Sterimol/B1: 2.43709	Sterimol/B2: 4.29574	Sterimol/B3: 5.41601
Sterimol/B4: 10.7824	Sterimol/L: 14.0633

Surface and Volume Properties
Accessible surface: 587.417	Positive charged surface: 342.007	Negative charged surface: 237.293	Volume: 331
Hydrophobic surface: 512.624	Hydrophilic surface: 74.793

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.