MMsINC Database Search


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MMsINC code: MMs00096163

Type: Tautomer
Formula: C₁₈H₂₂N₂

SMILES:

N1(CCN(CC1)Cc1cc(ccc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.789 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -3.60084	SlogP: 3.58362	Reactive groups: 0

Topological Properties
Globularity: 0.0804167	Sterimol/B1: 2.25798	Sterimol/B2: 3.22872	Sterimol/B3: 4.42319
Sterimol/B4: 6.77996	Sterimol/L: 15.5667

Surface and Volume Properties
Accessible surface: 531.071	Positive charged surface: 357.506	Negative charged surface: 173.565	Volume: 286.5
Hydrophobic surface: 513.305	Hydrophilic surface: 17.766

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00096162
ASINEX-ZINC00237429