MMsINC Database Search


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MMsINC code: MMs02841155

Type: Ionized
Formula: C₁₁H₁₄N+

SMILES:

[NH2+](Cc1ccccc1)C(C#C)C

InChI:

InChI=1/C11H13N/c1-3-10(2)12-9-11-7-5-4-6-8-11/h1,4-8,10,12H,9H2,2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6949 kcal/mol

Physical Properties
Molecular Weight: 160.24 g/mol	logS: -2.34685	SlogP: 1.03811	Reactive groups: 0

Topological Properties
Globularity: 0.121587	Sterimol/B1: 2.24473	Sterimol/B2: 3.13643	Sterimol/B3: 3.64216
Sterimol/B4: 5.2477	Sterimol/L: 12.2913

Surface and Volume Properties
Accessible surface: 405.281	Positive charged surface: 235.516	Negative charged surface: 169.765	Volume: 189.375
Hydrophobic surface: 353.518	Hydrophilic surface: 51.763

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:

MMs02841154
PUBCHEM-ZINC01998714