MMsINC Database Search


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MMsINC code: MMs02415274

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O=C(N1CCc2c(C1)cccc2)\C=C\C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C22H22N2O2/c25-21(23-13-11-17-5-1-3-7-19(17)15-23)9-10-22(26)24-14-12-18-6-2-4-8-20(18)16-24/h1-10H,11-16H2/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5236 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.13306	SlogP: 3.24514	Reactive groups: 0

Topological Properties
Globularity: 0.0623987	Sterimol/B1: 2.19775	Sterimol/B2: 3.59985	Sterimol/B3: 5.13361
Sterimol/B4: 5.25836	Sterimol/L: 18.327

Surface and Volume Properties
Accessible surface: 622.588	Positive charged surface: 385.36	Negative charged surface: 237.228	Volume: 345.375
Hydrophobic surface: 550.375	Hydrophilic surface: 72.213

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.