MMsINC Database Search


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MMsINC code: MMs02300290

Type: Neutral
Formula: C₁₄H₂₂N+

SMILES:

[NH+]1(CCc2c(C1)cccc2)CCCCC

InChI:

InChI=1/C14H21N/c1-2-3-6-10-15-11-9-13-7-4-5-8-14(13)12-15/h4-5,7-8H,2-3,6,9-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7906 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -2.97523	SlogP: 2.08417	Reactive groups: 0

Topological Properties
Globularity: 0.041879	Sterimol/B1: 2.93147	Sterimol/B2: 3.19151	Sterimol/B3: 3.99909
Sterimol/B4: 4.82556	Sterimol/L: 15.7523

Surface and Volume Properties
Accessible surface: 466.969	Positive charged surface: 352.634	Negative charged surface: 114.335	Volume: 239.75
Hydrophobic surface: 424.601	Hydrophilic surface: 42.368

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

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Ions/Tautomers related molecules

MMs02300291
NCID-ZINC01663978