MMsINC Database Search


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MMsINC code: MMs02497474

Type: Neutral
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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.0754 kcal/mol

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

Topological Properties
Globularity: 0.0446014	Sterimol/B1: 3.00375	Sterimol/B2: 3.13281	Sterimol/B3: 3.33495
Sterimol/B4: 4.44422	Sterimol/L: 15.1314

Surface and Volume Properties
Accessible surface: 436.711	Positive charged surface: 360.51	Negative charged surface: 76.2014	Volume: 208.125
Hydrophobic surface: 352.988	Hydrophilic surface: 83.723

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:

Ions/Tautomers related molecules

MMs02497475
NCID-ZINC05782864