MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00000437

Type: Neutral
Formula: C₁₇H₂₆N+

SMILES:

[NH2+]1Cc2c(cccc2)C(CC12CCCCCC2)C

InChI:

InChI=1/C17H25N/c1-14-12-17(10-6-2-3-7-11-17)18-13-15-8-4-5-9-16(14)15/h4-5,8-9,14,18H,2-3,6-7,10-13H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0205 kcal/mol

Physical Properties
Molecular Weight: 244.402 g/mol	logS: -3.98821	SlogP: 3.6166	Reactive groups: 0

Topological Properties
Globularity: 0.17386	Sterimol/B1: 2.26961	Sterimol/B2: 3.42767	Sterimol/B3: 4.53399
Sterimol/B4: 7.47199	Sterimol/L: 13.5963

Surface and Volume Properties
Accessible surface: 474.712	Positive charged surface: 353.241	Negative charged surface: 121.471	Volume: 276.25
Hydrophobic surface: 440.704	Hydrophilic surface: 34.008

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

MMs00000438
ACDBLOCKS-ZINC02134151