MMsINC Database Search


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MMsINC code: MMs02380874

Type: Neutral
Formula: C₁₁H₁₅N₂+

SMILES:

[NH+](CC(C#N)c1ccccc1)(C)C

InChI:

InChI=1/C11H14N2/c1-13(2)9-11(8-12)10-6-4-3-5-7-10/h3-7,11H,9H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3684 kcal/mol

Physical Properties
Molecular Weight: 175.255 g/mol	logS: -1.54534	SlogP: 0.438284	Reactive groups: 0

Topological Properties
Globularity: 0.126551	Sterimol/B1: 2.51045	Sterimol/B2: 2.72243	Sterimol/B3: 4.71728
Sterimol/B4: 5.92511	Sterimol/L: 12.4528

Surface and Volume Properties
Accessible surface: 407	Positive charged surface: 282.423	Negative charged surface: 124.577	Volume: 199.75
Hydrophobic surface: 295.261	Hydrophilic surface: 111.739

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Ions/Tautomers related molecules

MMs02380875
NCID-ZINC03633190