MMsINC Database Search


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

CHEMBLOCK-ZINC04629027

MMsINC code: MMs00566873

Type: Ionized
Formula: C₂₄H₂₂FN₄O+

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc2nc3n(CC[NH+](C3)Cc3ccccc3)c2cc1

InChI:

InChI=1/C24H21FN4O/c25-19-8-6-18(7-9-19)24(30)26-20-10-11-22-21(14-20)27-23-16-28(12-13-29(22)23)15-17-4-2-1-3-5-17/h1-11,14H,12-13,15-16H2,(H,26,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0857 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.465 g/mol	logS: -5.55918	SlogP: 3.8256	Reactive groups: 0

Topological Properties
Globularity: 0.0276377	Sterimol/B1: 2.41382	Sterimol/B2: 3.44021	Sterimol/B3: 4.24495
Sterimol/B4: 7.77182	Sterimol/L: 21.3155

Surface and Volume Properties
Accessible surface: 692.302	Positive charged surface: 410.213	Negative charged surface: 282.089	Volume: 387.25
Hydrophobic surface: 606.63	Hydrophilic surface: 85.672

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:

MMs00566872
CHEMBLOCK-ZINC04629027