MMsINC Database Search


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MMsINC code: MMs01178356

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)c1c2c(ncc1)cccc2)C(C)C

InChI:

InChI=1/C22H22N2O3/c1-15(2)24(14-16-7-8-20-21(13-16)27-12-11-26-20)22(25)18-9-10-23-19-6-4-3-5-17(18)19/h3-10,13,15H,11-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.477 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.68548	SlogP: 4.3232	Reactive groups: 0

Topological Properties
Globularity: 0.230582	Sterimol/B1: 2.35025	Sterimol/B2: 4.30667	Sterimol/B3: 5.23581
Sterimol/B4: 10.0753	Sterimol/L: 13.5067

Surface and Volume Properties
Accessible surface: 579.619	Positive charged surface: 399.468	Negative charged surface: 177.521	Volume: 352.75
Hydrophobic surface: 483.913	Hydrophilic surface: 95.706

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.