MMsINC Database Search


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MMsINC code: MMs03484367

Type: Ionized
Formula: C₁₀H₁₆N+

SMILES:

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

InChI:

InChI=1/C10H15N/c1-3-10(11-2)9-7-5-4-6-8-9/h4-8,10-11H,3H2,1-2H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0813 kcal/mol

Physical Properties
Molecular Weight: 150.245 g/mol	logS: -1.62997	SlogP: 1.4264	Reactive groups: 0

Topological Properties
Globularity: 0.22972	Sterimol/B1: 2.4759	Sterimol/B2: 3.27257	Sterimol/B3: 3.94066
Sterimol/B4: 5.89886	Sterimol/L: 11.1365

Surface and Volume Properties
Accessible surface: 376.406	Positive charged surface: 276.644	Negative charged surface: 99.7621	Volume: 179.5
Hydrophobic surface: 313.159	Hydrophilic surface: 63.247

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:

MMs03484366
PUBCHEM-ZINC06002122