MMsINC Database Search


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MMsINC code: MMs00286892

Type: Neutral
Formula: C₂₂H₂₀N₂

SMILES:

n1c2c(cc3c(c2)cccc3)c(NCCCc2ccccc2)cc1

InChI:

InChI=1/C22H20N2/c1-2-7-17(8-3-1)9-6-13-23-21-12-14-24-22-16-19-11-5-4-10-18(19)15-20(21)22/h1-5,7-8,10-12,14-16H,6,9,13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8311 kcal/mol

Physical Properties
Molecular Weight: 312.416 g/mol	logS: -5.6789	SlogP: 5.43267	Reactive groups: 0

Topological Properties
Globularity: 0.0316471	Sterimol/B1: 3.61697	Sterimol/B2: 3.62134	Sterimol/B3: 3.82322
Sterimol/B4: 7.94231	Sterimol/L: 18.0755

Surface and Volume Properties
Accessible surface: 600.71	Positive charged surface: 360.304	Negative charged surface: 224.462	Volume: 328.75
Hydrophobic surface: 567.867	Hydrophilic surface: 32.843

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.