MMsINC Database Search


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MMsINC code: MMs02862083

Type: Ionized
Formula: C₁₁H₂₂N+

SMILES:

[NH2+](C(CCC=C(C)C)C)CC=C

InChI:

InChI=1/C11H21N/c1-5-9-12-11(4)8-6-7-10(2)3/h5,7,11-12H,1,6,8-9H2,2-4H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.1603 kcal/mol

Physical Properties
Molecular Weight: 168.304 g/mol	logS: -2.02415	SlogP: 1.8707	Reactive groups: 0

Topological Properties
Globularity: 0.084432	Sterimol/B1: 2.29408	Sterimol/B2: 2.61428	Sterimol/B3: 3.99893
Sterimol/B4: 5.9603	Sterimol/L: 14.3365

Surface and Volume Properties
Accessible surface: 458.263	Positive charged surface: 328.086	Negative charged surface: 130.176	Volume: 214.625
Hydrophobic surface: 355.045	Hydrophilic surface: 103.218

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:

MMs02862082
PUBCHEM-ZINC02037635