MMsINC Database Search


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MMsINC code: MMs03129546

Type: Neutral
Formula: C₂₂H₂₄N₂

SMILES:

n1c2CCCCc3ccc(CCCCc2nc2c1cccc2)cc3

InChI:

InChI=1/C22H24N2/c1-3-9-19-20(24-22-12-6-5-11-21(22)23-19)10-4-2-8-18-15-13-17(7-1)14-16-18/h5-6,11-16H,1-4,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.205 kcal/mol

Physical Properties
Molecular Weight: 316.448 g/mol	logS: -5.1341	SlogP: 5.07388	Reactive groups: 0

Topological Properties
Globularity: 0.102253	Sterimol/B1: 3.52682	Sterimol/B2: 3.78216	Sterimol/B3: 4.85037
Sterimol/B4: 6.42024	Sterimol/L: 13.4509

Surface and Volume Properties
Accessible surface: 539.874	Positive charged surface: 353.53	Negative charged surface: 186.344	Volume: 325.875
Hydrophobic surface: 513.646	Hydrophilic surface: 26.228

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.