MMsINC Database Search


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MMsINC code: MMs00915107

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O=C1N(c2ccccc2C)C(=O)CC1c1c2c(n(c1)CCC)cccc2

InChI:

InChI=1/C22H22N2O2/c1-3-12-23-14-18(16-9-5-7-11-20(16)23)17-13-21(25)24(22(17)26)19-10-6-4-8-15(19)2/h4-11,14,17H,3,12-13H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0441 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.47634	SlogP: 4.67322	Reactive groups: 0

Topological Properties
Globularity: 0.0862521	Sterimol/B1: 2.20406	Sterimol/B2: 3.62959	Sterimol/B3: 3.99364
Sterimol/B4: 9.52108	Sterimol/L: 15.5766

Surface and Volume Properties
Accessible surface: 602.531	Positive charged surface: 348.259	Negative charged surface: 250.295	Volume: 347.125
Hydrophobic surface: 509.268	Hydrophilic surface: 93.263

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.