MMsINC Database Search


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

MMsINC code: MMs01130816

Type: Neutral
Formula: C₁₅H₂₀FN₂+

SMILES:

Fc1cc(ccc1)Cn1cccc1C[NH2+]CCC

InChI:

InChI=1/C15H19FN2/c1-2-8-17-11-15-7-4-9-18(15)12-13-5-3-6-14(16)10-13/h3-7,9-10,17H,2,8,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5763 kcal/mol

Physical Properties
Molecular Weight: 247.337 g/mol	logS: -2.183	SlogP: 2.6817	Reactive groups: 0

Topological Properties
Globularity: 0.0985852	Sterimol/B1: 3.23743	Sterimol/B2: 3.71216	Sterimol/B3: 4.3411
Sterimol/B4: 7.51626	Sterimol/L: 14.2425

Surface and Volume Properties
Accessible surface: 508.449	Positive charged surface: 337.486	Negative charged surface: 170.963	Volume: 264.75
Hydrophobic surface: 437.242	Hydrophilic surface: 71.207

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

MMs01130817
COMGENEX-ZINC04239431