MMsINC Database Search


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MMsINC code: MMs02985058

Type: Ionized
Formula: C₁₄H₂₂N+

SMILES:

[NH+]1(CCC(CC1)CCc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4653 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -2.75079	SlogP: 1.54387	Reactive groups: 0

Topological Properties
Globularity: 0.0667122	Sterimol/B1: 3.21338	Sterimol/B2: 3.27811	Sterimol/B3: 3.35914
Sterimol/B4: 3.90631	Sterimol/L: 15.3311

Surface and Volume Properties
Accessible surface: 461.524	Positive charged surface: 363.103	Negative charged surface: 98.4212	Volume: 236.625
Hydrophobic surface: 417.557	Hydrophilic surface: 43.967

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:

MMs02985057
PUBCHEM-ZINC03043518