MMsINC Database Search


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MMsINC code: MMs00270606

Type: Tautomer
Formula: C₁₁H₁₅N₂+

SMILES:

[NH2+](CCc1ccccc1)CCC#N

InChI:

InChI=1/C11H14N2/c12-8-4-9-13-10-7-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7,9-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7039 kcal/mol

Physical Properties
Molecular Weight: 175.255 g/mol	logS: -1.42175	SlogP: 0.706154	Reactive groups: 0

Topological Properties
Globularity: 0.0683125	Sterimol/B1: 2.99755	Sterimol/B2: 3.64313	Sterimol/B3: 3.64937
Sterimol/B4: 3.78147	Sterimol/L: 15.1792

Surface and Volume Properties
Accessible surface: 431.63	Positive charged surface: 290.213	Negative charged surface: 141.417	Volume: 198.5
Hydrophobic surface: 315.024	Hydrophilic surface: 116.606

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

MMs00270605
ASINEX-ZINC02380327