MMsINC Database Search


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MMsINC code: MMs00600363

Type: Neutral
Formula: C₁₈H₂₅N₂+

SMILES:

[NH+](Cc1ccc(N(C)C)cc1)(Cc1ccccc1)CC

InChI:

InChI=1/C18H24N2/c1-4-20(14-16-8-6-5-7-9-16)15-17-10-12-18(13-11-17)19(2)3/h5-13H,4,14-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2068 kcal/mol

Physical Properties
Molecular Weight: 269.412 g/mol	logS: -3.25446	SlogP: 2.8904	Reactive groups: 0

Topological Properties
Globularity: 0.140687	Sterimol/B1: 2.20012	Sterimol/B2: 2.26742	Sterimol/B3: 5.46069
Sterimol/B4: 8.13923	Sterimol/L: 15.1687

Surface and Volume Properties
Accessible surface: 560.972	Positive charged surface: 414.181	Negative charged surface: 146.791	Volume: 307.5
Hydrophobic surface: 523.991	Hydrophilic surface: 36.981

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

Ions/Tautomers related molecules

MMs00600364
CHEMBRIDGE-ZINC00277682