MMsINC Database Search


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MMsINC code: MMs02862571

Type: Ionized
Formula: C₁₅H₁₆N+

SMILES:

[NH3+]C1Cc2c(Cc3c1cccc3)cccc2

InChI:

InChI=1/C15H15N/c16-15-10-12-6-2-1-5-11(12)9-13-7-3-4-8-14(13)15/h1-8,15H,9-10,16H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0867 kcal/mol

Physical Properties
Molecular Weight: 210.3 g/mol	logS: -3.32566	SlogP: 2.21194	Reactive groups: 0

Topological Properties
Globularity: 0.139061	Sterimol/B1: 2.097	Sterimol/B2: 2.9322	Sterimol/B3: 4.56942
Sterimol/B4: 5.65499	Sterimol/L: 12.499

Surface and Volume Properties
Accessible surface: 420.17	Positive charged surface: 275.804	Negative charged surface: 144.367	Volume: 227.375
Hydrophobic surface: 370.349	Hydrophilic surface: 49.821

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:

MMs02862570
PUBCHEM-ZINC02039423