MMsINC Database Search


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MMsINC code: MMs03203764

Type: Ionized
Formula: C₁₅H₁₅N₂+

SMILES:

[nH+]1c[nH]cc1C(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C15H14N2/c1-11(15-9-16-10-17-15)13-8-4-6-12-5-2-3-7-14(12)13/h2-11H,1H3,(H,16,17)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9392 kcal/mol

Physical Properties
Molecular Weight: 223.299 g/mol	logS: -4.00021	SlogP: 3.1338	Reactive groups: 0

Topological Properties
Globularity: 0.210411	Sterimol/B1: 2.20307	Sterimol/B2: 3.1606	Sterimol/B3: 5.55155
Sterimol/B4: 6.67424	Sterimol/L: 11.843

Surface and Volume Properties
Accessible surface: 447.878	Positive charged surface: 312	Negative charged surface: 128.076	Volume: 236.875
Hydrophobic surface: 329.205	Hydrophilic surface: 118.673

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

MMs03203763
PUBCHEM-ZINC05115966