MMsINC Database Search


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MMsINC code: MMs00906921

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(NCCCC)c1c2c(nc(-c3ccccc3)c1CC)cccc2

InChI:

InChI=1/C22H24N2O/c1-3-5-15-23-22(25)20-17(4-2)21(16-11-7-6-8-12-16)24-19-14-10-9-13-18(19)20/h6-14H,3-5,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1385 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -6.23462	SlogP: 4.99407	Reactive groups: 0

Topological Properties
Globularity: 0.0824278	Sterimol/B1: 2.35043	Sterimol/B2: 3.60285	Sterimol/B3: 5.30085
Sterimol/B4: 8.88398	Sterimol/L: 17.345

Surface and Volume Properties
Accessible surface: 626.4	Positive charged surface: 392.096	Negative charged surface: 227.952	Volume: 346.75
Hydrophobic surface: 534.153	Hydrophilic surface: 92.247

Pharmacophoric Properties
Hydrogen bond donors: 1	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.