MMsINC Database Search


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

MMsINC code: MMs01049723

Type: Ionized
Formula: C₂₃H₃₄FN₄O+

SMILES:

Fc1cc(ccc1)-c1nc(c2n1CCCCC2)C(=O)NCC[NH+](CCC)CCC

InChI:

InChI=1/C23H33FN4O/c1-3-13-27(14-4-2)16-12-25-23(29)21-20-11-6-5-7-15-28(20)22(26-21)18-9-8-10-19(24)17-18/h8-10,17H,3-7,11-16H2,1-2H3,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4006 kcal/mol

Physical Properties
Molecular Weight: 401.55 g/mol	logS: -5.03636	SlogP: 3.11667	Reactive groups: 0

Topological Properties
Globularity: 0.0461111	Sterimol/B1: 2.77494	Sterimol/B2: 3.44396	Sterimol/B3: 4.44755
Sterimol/B4: 8.97251	Sterimol/L: 17.7282

Surface and Volume Properties
Accessible surface: 743.961	Positive charged surface: 555.006	Negative charged surface: 188.954	Volume: 418.75
Hydrophobic surface: 644.848	Hydrophilic surface: 99.113

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

Parent related molecule:

MMs01049722
CHEMDIV-ZINC06868634