MMsINC Database Search


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

MMsINC code: MMs01214123

Type: Neutral
Formula: C₂₁H₂₉FN₃O₃+

SMILES:

Fc1ccc(cc1)C(=O)N1C(COC12CCCCC2)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C21H28FN3O3/c1-23-11-13-24(14-12-23)20(27)18-15-28-21(9-3-2-4-10-21)25(18)19(26)16-5-7-17(22)8-6-16/h5-8,18H,2-4,9-15H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.746 kcal/mol

Physical Properties
Molecular Weight: 390.479 g/mol	logS: -3.6275	SlogP: 0.684	Reactive groups: 0

Topological Properties
Globularity: 0.139863	Sterimol/B1: 3.48618	Sterimol/B2: 4.07657	Sterimol/B3: 4.40613
Sterimol/B4: 5.28711	Sterimol/L: 15.6172

Surface and Volume Properties
Accessible surface: 581.345	Positive charged surface: 456.008	Negative charged surface: 125.337	Volume: 378.75
Hydrophobic surface: 502.011	Hydrophilic surface: 79.334

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules

MMs01214124
COMGENEX-ZINC06835268