MMsINC Database Search


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MMsINC code: MMs03217911

Type: Ionized
Formula: C₁₅H₁₇N₂+

SMILES:

[NH3+]C1CCN(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C15H16N2/c16-14-10-11-17(12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,14H,10-11,16H2/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1599 kcal/mol

Physical Properties
Molecular Weight: 225.315 g/mol	logS: -3.12729	SlogP: 2.6069	Reactive groups: 0

Topological Properties
Globularity: 0.117787	Sterimol/B1: 3.20904	Sterimol/B2: 3.75542	Sterimol/B3: 4.72754
Sterimol/B4: 5.40965	Sterimol/L: 12.7053

Surface and Volume Properties
Accessible surface: 447.843	Positive charged surface: 305.504	Negative charged surface: 142.34	Volume: 241.125
Hydrophobic surface: 382.399	Hydrophilic surface: 65.444

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

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:

MMs03217910
PUBCHEM-ZINC05162427