MMsINC Database Search


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MMsINC code: MMs03131486

Type: Neutral
Formula: C₂₁H₂₂N₂

SMILES:

n1c2c(cccc2)c(N2CCCCC2C)cc1-c1ccccc1

InChI:

InChI=1/C21H22N2/c1-16-9-7-8-14-23(16)21-15-20(17-10-3-2-4-11-17)22-19-13-6-5-12-18(19)21/h2-6,10-13,15-16H,7-9,14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.396 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -5.37737	SlogP: 5.2806	Reactive groups: 0

Topological Properties
Globularity: 0.124684	Sterimol/B1: 2.36272	Sterimol/B2: 4.90606	Sterimol/B3: 6.1615
Sterimol/B4: 7.37981	Sterimol/L: 14.0764

Surface and Volume Properties
Accessible surface: 553.417	Positive charged surface: 352.054	Negative charged surface: 193.781	Volume: 318.25
Hydrophobic surface: 511.555	Hydrophilic surface: 41.862

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.