MMsINC Database Search


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

PUBCHEM-ZINC03729979

MMsINC code: MMs03060507

Type: Ionized
Formula: C₂₄H₂₆FN₂O+

SMILES:

Fc1cc(ccc1)C([NH+]1CCNCC1)c1cc(OCc2ccccc2)ccc1

InChI:

InChI=1/C24H25FN2O/c25-22-10-4-8-20(16-22)24(27-14-12-26-13-15-27)21-9-5-11-23(17-21)28-18-19-6-2-1-3-7-19/h1-11,16-17,24,26H,12-15,18H2/p+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.72 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 377.483 g/mol	logS: -5.02888	SlogP: 3.3441	Reactive groups: 0

Topological Properties
Globularity: 0.123054	Sterimol/B1: 2.44035	Sterimol/B2: 5.58883	Sterimol/B3: 6.30264
Sterimol/B4: 6.82297	Sterimol/L: 16.9266

Surface and Volume Properties
Accessible surface: 680.92	Positive charged surface: 442.465	Negative charged surface: 238.455	Volume: 388.375
Hydrophobic surface: 633.86	Hydrophilic surface: 47.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs03060506
PUBCHEM-ZINC03729979