MMsINC Database Search


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

MMsINC code: MMs00709536

Type: Tautomer
Formula: C₁₅H₂₇FN₂+2

SMILES:

Fc1cc(ccc1)C[NH+](CC[NH+](CC)CC)CC

InChI:

InChI=1/C15H25FN2/c1-4-17(5-2)10-11-18(6-3)13-14-8-7-9-15(16)12-14/h7-9,12H,4-6,10-11,13H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9548 kcal/mol

Physical Properties
Molecular Weight: 254.393 g/mol	logS: -2.38205	SlogP: 0.4216	Reactive groups: 0

Topological Properties
Globularity: 0.109123	Sterimol/B1: 2.0348	Sterimol/B2: 4.42766	Sterimol/B3: 5.09424
Sterimol/B4: 5.94892	Sterimol/L: 14.6732

Surface and Volume Properties
Accessible surface: 530.343	Positive charged surface: 373.442	Negative charged surface: 156.901	Volume: 287.625
Hydrophobic surface: 434.66	Hydrophilic surface: 95.683

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

Parent related molecule:

MMs00709535
CHEMBRIDGE-ZINC02464012