MMsINC Database Search


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MMsINC code: MMs03028391

Type: Ionized
Formula: C₁₂H₂₀N+

SMILES:

[NH2+](C(Cc1ccc(cc1)CC)C)C

InChI:

InChI=1/C12H19N/c1-4-11-5-7-12(8-6-11)9-10(2)13-3/h5-8,10,13H,4,9H2,1-3H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1698 kcal/mol

Physical Properties
Molecular Weight: 178.299 g/mol	logS: -2.47881	SlogP: 1.37314	Reactive groups: 0

Topological Properties
Globularity: 0.110012	Sterimol/B1: 3.55747	Sterimol/B2: 3.5854	Sterimol/B3: 3.87209
Sterimol/B4: 4.67878	Sterimol/L: 13.645

Surface and Volume Properties
Accessible surface: 435.514	Positive charged surface: 332.615	Negative charged surface: 102.899	Volume: 214.625
Hydrophobic surface: 351.323	Hydrophilic surface: 84.191

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

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Parent related molecule:

MMs03028390
PUBCHEM-ZINC03632923