MMsINC Database Search


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MMsINC code: MMs00256038

Type: Neutral
Formula: C₁₃H₂₀N+

SMILES:

[NH2+](C(C)c1ccccc1)C1CCCC1

InChI:

InChI=1/C13H19N/c1-11(12-7-3-2-4-8-12)14-13-9-5-6-10-13/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5693 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -2.38412	SlogP: 2.3491	Reactive groups: 0

Topological Properties
Globularity: 0.189386	Sterimol/B1: 1.969	Sterimol/B2: 2.65328	Sterimol/B3: 4.32572
Sterimol/B4: 6.33673	Sterimol/L: 12.0663

Surface and Volume Properties
Accessible surface: 432.363	Positive charged surface: 299.046	Negative charged surface: 133.318	Volume: 221.875
Hydrophobic surface: 405.139	Hydrophilic surface: 27.224

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:

Ions/Tautomers related molecules

MMs00256039
ASINEX-ZINC01742348