MMsINC Database Search


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

MMsINC code: MMs02263399

Type: Ionized
Formula: C₁₄H₂₀NO+

SMILES:

OC1(CCCCC1[NH3+])C(=C)c1ccccc1

InChI:

InChI=1/C14H19NO/c1-11(12-7-3-2-4-8-12)14(16)10-6-5-9-13(14)15/h2-4,7-8,13,16H,1,5-6,9-10,15H2/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.684 kcal/mol

Physical Properties
Molecular Weight: 218.32 g/mol	logS: -2.28461	SlogP: 1.6154	Reactive groups: 0

Topological Properties
Globularity: 0.309754	Sterimol/B1: 2.097	Sterimol/B2: 2.35218	Sterimol/B3: 5.83309
Sterimol/B4: 6.26303	Sterimol/L: 11.4847

Surface and Volume Properties
Accessible surface: 437.788	Positive charged surface: 312.291	Negative charged surface: 125.497	Volume: 238.375
Hydrophobic surface: 343.525	Hydrophilic surface: 94.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02263398
NCID-ZINC01613225