MMsINC Database Search


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MMsINC code: MMs02815320

Type: Ionized
Formula: C₁₂H₁₇N₂+

SMILES:

[NH+](Cc1c2c(n(c1)C)cccc2)(C)C

InChI:

InChI=1/C12H16N2/c1-13(2)8-10-9-14(3)12-7-5-4-6-11(10)12/h4-7,9H,8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1597 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -1.41585	SlogP: 1.4484	Reactive groups: 0

Topological Properties
Globularity: 0.0941492	Sterimol/B1: 2.46852	Sterimol/B2: 3.10989	Sterimol/B3: 3.53925
Sterimol/B4: 7.71393	Sterimol/L: 11.4117

Surface and Volume Properties
Accessible surface: 421.228	Positive charged surface: 331.738	Negative charged surface: 85.2822	Volume: 214.75
Hydrophobic surface: 357.391	Hydrophilic surface: 63.837

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

MMs02815319
PUBCHEM-ZINC01584642