MMsINC Database Search


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MMsINC code: MMs03250977

Type: Ionized
Formula: C₁₁H₂₂N+

SMILES:

[NH2+](C\C=C(/CCC=C(C)C)\C)C

InChI:

InChI=1/C11H21N/c1-10(2)6-5-7-11(3)8-9-12-4/h6,8,12H,5,7,9H2,1-4H3/p+1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.53256 kcal/mol

Physical Properties
Molecular Weight: 168.304 g/mol	logS: -2.34398	SlogP: 1.8723	Reactive groups: 0

Topological Properties
Globularity: 0.065668	Sterimol/B1: 2.0338	Sterimol/B2: 2.7299	Sterimol/B3: 3.4094
Sterimol/B4: 6.46478	Sterimol/L: 14.0278

Surface and Volume Properties
Accessible surface: 453.881	Positive charged surface: 363.536	Negative charged surface: 90.3448	Volume: 214
Hydrophobic surface: 368.005	Hydrophilic surface: 85.876

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03250976
PUBCHEM-ZINC05377781