MMsINC Database Search


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MMsINC code: MMs00290083

Type: Tautomer
Formula: C₁₃H₂₀N+

SMILES:

[NH2+]1CCCCC1CCc1ccccc1

InChI:

InChI=1/C13H19N/c1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13/h1-3,6-7,13-14H,4-5,8-11H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.72 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -2.11838	SlogP: 1.73507	Reactive groups: 0

Topological Properties
Globularity: 0.0768683	Sterimol/B1: 2.87465	Sterimol/B2: 3.65762	Sterimol/B3: 3.67129
Sterimol/B4: 3.69507	Sterimol/L: 14.3973

Surface and Volume Properties
Accessible surface: 441.259	Positive charged surface: 329.494	Negative charged surface: 111.765	Volume: 218.75
Hydrophobic surface: 408.351	Hydrophilic surface: 32.908

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:

MMs00290082
ASINEX-ZINC03734664