MMsINC Database Search


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

CHEMDIV-ZINC04885714

MMsINC code: MMs00961296

Type: Ionized
Formula: C₂₂H₂₇FN₃O₂+

SMILES:

Fc1ccc(N2CC[NH+](CC2)CC(O)c2cc3CCN(c3cc2)C(=O)C)cc1

InChI:

InChI=1/C22H26FN3O2/c1-16(27)26-9-8-17-14-18(2-7-21(17)26)22(28)15-24-10-12-25(13-11-24)20-5-3-19(23)4-6-20/h2-7,14,22,28H,8-13,15H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.356 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.475 g/mol	logS: -3.4823	SlogP: 1.26867	Reactive groups: 0

Topological Properties
Globularity: 0.0249859	Sterimol/B1: 2.71552	Sterimol/B2: 3.07282	Sterimol/B3: 4.33582
Sterimol/B4: 5.51256	Sterimol/L: 21.7678

Surface and Volume Properties
Accessible surface: 667.817	Positive charged surface: 463.885	Negative charged surface: 203.933	Volume: 379.25
Hydrophobic surface: 567.12	Hydrophilic surface: 100.697

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:

MMs00961295
CHEMDIV-ZINC04885714