MMsINC Database Search


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MMsINC code: MMs03957591

Type: Ionized
Formula: C₁₄H₂₂N+

SMILES:

[NH+]1(CCCCC1)CC(C)c1ccccc1

InChI:

InChI=1/C14H21N/c1-13(14-8-4-2-5-9-14)12-15-10-6-3-7-11-15/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3461 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -2.24933	SlogP: 1.8589	Reactive groups: 0

Topological Properties
Globularity: 0.118184	Sterimol/B1: 2.16355	Sterimol/B2: 3.38917	Sterimol/B3: 4.0303
Sterimol/B4: 5.48452	Sterimol/L: 14.368

Surface and Volume Properties
Accessible surface: 458.477	Positive charged surface: 338.603	Negative charged surface: 119.873	Volume: 237.75
Hydrophobic surface: 426.333	Hydrophilic surface: 32.144

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:

Parent related molecule:

MMs03957590
VITASM-ZINC04695084