MMsINC Database Search


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MMsINC code: MMs00836901

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(N1CCCCC1)c1cc(nc2c1cccc2C)-c1ccccc1

InChI:

InChI=1/C22H22N2O/c1-16-9-8-12-18-19(22(25)24-13-6-3-7-14-24)15-20(23-21(16)18)17-10-4-2-5-11-17/h2,4-5,8-12,15H,3,6-7,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6708 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.32336	SlogP: 4.83632	Reactive groups: 0

Topological Properties
Globularity: 0.0909162	Sterimol/B1: 3.19026	Sterimol/B2: 3.43538	Sterimol/B3: 4.67699
Sterimol/B4: 9.68774	Sterimol/L: 14.7207

Surface and Volume Properties
Accessible surface: 585.727	Positive charged surface: 362.989	Negative charged surface: 213.581	Volume: 335.5
Hydrophobic surface: 541.419	Hydrophilic surface: 44.308

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.