MMsINC Database Search


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MMsINC code: MMs00722859

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O(CC(=O)N(C1CCCCC1)c1ncccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H28N2O2/c1-17(2)18-11-13-20(14-12-18)26-16-22(25)24(19-8-4-3-5-9-19)21-10-6-7-15-23-21/h6-7,10-15,17,19H,3-5,8-9,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.626 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -5.35432	SlogP: 4.9497	Reactive groups: 0

Topological Properties
Globularity: 0.0584135	Sterimol/B1: 2.74213	Sterimol/B2: 4.43918	Sterimol/B3: 5.32742
Sterimol/B4: 5.87057	Sterimol/L: 18.0748

Surface and Volume Properties
Accessible surface: 638.085	Positive charged surface: 435.13	Negative charged surface: 202.955	Volume: 363.75
Hydrophobic surface: 558.474	Hydrophilic surface: 79.611

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.