MMsINC Database Search


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MMsINC code: MMs02378779

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

OC1c2c(nc3c(cccc3)c2C(=O)NCC)-c2c(cccc2)C1(C)C

InChI:

InChI=1/C22H22N2O2/c1-4-23-21(26)17-14-10-6-8-12-16(14)24-19-13-9-5-7-11-15(13)22(2,3)20(25)18(17)19/h5-12,20,25H,4H2,1-3H3,(H,23,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6938 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -5.20037	SlogP: 4.0716	Reactive groups: 0

Topological Properties
Globularity: 0.0997188	Sterimol/B1: 2.25748	Sterimol/B2: 2.71091	Sterimol/B3: 5.05596
Sterimol/B4: 10.0424	Sterimol/L: 14.0939

Surface and Volume Properties
Accessible surface: 589.189	Positive charged surface: 351.047	Negative charged surface: 229.263	Volume: 343.5
Hydrophobic surface: 456.625	Hydrophilic surface: 132.564

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.