MMsINC Database Search


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MMsINC code: MMs02851482

Type: Ionized
Formula: C₁₅H₁₈N+

SMILES:

[NH3+]C(Cc1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C15H17N/c1-12(16)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,12H,11,16H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5652 kcal/mol

Physical Properties
Molecular Weight: 212.316 g/mol	logS: -3.84047	SlogP: 2.52647	Reactive groups: 0

Topological Properties
Globularity: 0.0553095	Sterimol/B1: 2.60184	Sterimol/B2: 3.33192	Sterimol/B3: 3.75059
Sterimol/B4: 4.05954	Sterimol/L: 15.4355

Surface and Volume Properties
Accessible surface: 467.371	Positive charged surface: 308.789	Negative charged surface: 154.2	Volume: 239.25
Hydrophobic surface: 393.536	Hydrophilic surface: 73.835

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:

MMs02851481
PUBCHEM-ZINC02015004