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MMsINC code: MMs02316892

Type: Tautomer
Formula: C₁₅H₁₉N₂+

SMILES:

[nH+]1ccccc1NCc1ccc(cc1)C(C)C

InChI:

InChI=1/C15H18N2/c1-12(2)14-8-6-13(7-9-14)11-17-15-5-3-4-10-16-15/h3-10,12H,11H2,1-2H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1516 kcal/mol

Physical Properties
Molecular Weight: 227.331 g/mol	logS: -3.48233	SlogP: 3.5026	Reactive groups: 0

Topological Properties
Globularity: 0.054334	Sterimol/B1: 2.63555	Sterimol/B2: 3.21899	Sterimol/B3: 4.20173
Sterimol/B4: 4.87174	Sterimol/L: 16.5729

Surface and Volume Properties
Accessible surface: 503.292	Positive charged surface: 350.239	Negative charged surface: 153.053	Volume: 251.5
Hydrophobic surface: 393.793	Hydrophilic surface: 109.499

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs02316891
NCID-ZINC01683286