MMsINC Database Search


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

MMsINC code: MMs02368559

Type: Neutral
Formula: C₁₃H₂₀N+

SMILES:

[NH+](CCC\C=C\c1ccccc1)(C)C

InChI:

InChI=1/C13H19N/c1-14(2)12-8-4-7-11-13-9-5-3-6-10-13/h3,5-7,9-11H,4,8,12H2,1-2H3/p+1/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2445 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -2.44835	SlogP: 1.6245	Reactive groups: 0

Topological Properties
Globularity: 0.0350871	Sterimol/B1: 2.62207	Sterimol/B2: 3.04129	Sterimol/B3: 3.13935
Sterimol/B4: 5.25106	Sterimol/L: 15.6885

Surface and Volume Properties
Accessible surface: 478.364	Positive charged surface: 363.739	Negative charged surface: 114.626	Volume: 229.625
Hydrophobic surface: 411.694	Hydrophilic surface: 66.67

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:

Ions/Tautomers related molecules

MMs02368560
NCID-ZINC01763534