MMsINC Database Search


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MMsINC code: MMs02625758

Type: Neutral
Formula: C₁₈H₂₂N₂

SMILES:

N1CCN(CC1)c1cc(ccc1Cc1ccccc1)C

InChI:

InChI=1/C18H22N2/c1-15-7-8-17(14-16-5-3-2-4-6-16)18(13-15)20-11-9-19-10-12-20/h2-8,13,19H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.549 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -3.50492	SlogP: 2.99539	Reactive groups: 0

Topological Properties
Globularity: 0.221909	Sterimol/B1: 2.51909	Sterimol/B2: 3.16675	Sterimol/B3: 5.11529
Sterimol/B4: 8.30594	Sterimol/L: 12.6286

Surface and Volume Properties
Accessible surface: 503.457	Positive charged surface: 350.958	Negative charged surface: 152.499	Volume: 287.75
Hydrophobic surface: 462.279	Hydrophilic surface: 41.178

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02625759
PUBCHEM-ZINC00004054