MMsINC Database Search


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MMsINC code: MMs02790605

Type: Neutral
Formula: C₂₁H₂₆N₂

SMILES:

N1(CCc2c(C1)cccc2)C1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C21H26N2/c1-2-6-18(7-3-1)16-22-13-11-21(12-14-22)23-15-10-19-8-4-5-9-20(19)17-23/h1-9,21H,10-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1853 kcal/mol

Physical Properties
Molecular Weight: 306.453 g/mol	logS: -3.65837	SlogP: 4.24207	Reactive groups: 0

Topological Properties
Globularity: 0.0621099	Sterimol/B1: 2.88023	Sterimol/B2: 3.29181	Sterimol/B3: 4.41719
Sterimol/B4: 5.87401	Sterimol/L: 17.7863

Surface and Volume Properties
Accessible surface: 582.502	Positive charged surface: 402.39	Negative charged surface: 180.111	Volume: 327.625
Hydrophobic surface: 573.049	Hydrophilic surface: 9.453

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02790606
PUBCHEM-ZINC01229325