MMsINC Database Search


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MMsINC code: MMs02819349

Type: Neutral
Formula: C₂₂H₂₀N₂

SMILES:

n1ccc2c(cccc2)c1CCCCc1nccc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9612 kcal/mol

Physical Properties
Molecular Weight: 312.416 g/mol	logS: -5.19814	SlogP: 5.34834	Reactive groups: 0

Topological Properties
Globularity: 0.027062	Sterimol/B1: 2.47638	Sterimol/B2: 2.98419	Sterimol/B3: 3.17859
Sterimol/B4: 7.21833	Sterimol/L: 16.6346

Surface and Volume Properties
Accessible surface: 594.222	Positive charged surface: 367.53	Negative charged surface: 206.539	Volume: 325.625
Hydrophobic surface: 576.297	Hydrophilic surface: 17.925

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.