MMsINC Database Search


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MMsINC code: MMs03384135

Type: Ionized
Formula: C₁₁H₂₂N+

SMILES:

[NH2+]1CCC=CC1CCCCCC

InChI:

InChI=1/C11H21N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6,9,11-12H,2-5,7-8,10H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.07541 kcal/mol

Physical Properties
Molecular Weight: 168.304 g/mol	logS: -2.45953	SlogP: 1.8487	Reactive groups: 0

Topological Properties
Globularity: 0.0445844	Sterimol/B1: 3.00395	Sterimol/B2: 3.13079	Sterimol/B3: 3.33475
Sterimol/B4: 4.44411	Sterimol/L: 15.1299

Surface and Volume Properties
Accessible surface: 438.542	Positive charged surface: 364.654	Negative charged surface: 73.8874	Volume: 208.125
Hydrophobic surface: 354.266	Hydrophilic surface: 84.276

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:

MMs03384134
PUBCHEM-ZINC05782962