MMsINC Database Search


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MMsINC code: MMs01129102

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

O=C(N(Cc1ccccc1)C\C(=C/c1ccccc1)\C)NCCCC

InChI:

InChI=1/C22H28N2O/c1-3-4-15-23-22(25)24(18-21-13-9-6-10-14-21)17-19(2)16-20-11-7-5-8-12-20/h5-14,16H,3-4,15,17-18H2,1-2H3,(H,23,25)/b19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3731 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -4.60111	SlogP: 5.3682	Reactive groups: 0

Topological Properties
Globularity: 0.0752572	Sterimol/B1: 2.23965	Sterimol/B2: 2.42218	Sterimol/B3: 5.03766
Sterimol/B4: 10.439	Sterimol/L: 17.3075

Surface and Volume Properties
Accessible surface: 652.66	Positive charged surface: 417.072	Negative charged surface: 235.587	Volume: 367.625
Hydrophobic surface: 588.446	Hydrophilic surface: 64.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.