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COMGENEX-ZINC04977151

MMsINC code: MMs01172056

Type: Ionized
Formula: C₂₄H₂₈FN₄O+

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCC[NH+]1CCCCC1)-c1ccc(cc1)C

InChI:

InChI=1/C24H27FN4O/c1-18-5-11-21(12-6-18)29-23(17-22(27-29)19-7-9-20(25)10-8-19)24(30)26-13-16-28-14-3-2-4-15-28/h5-12,17H,2-4,13-16H2,1H3,(H,26,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3448 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.513 g/mol	logS: -5.62957	SlogP: 2.78542	Reactive groups: 0

Topological Properties
Globularity: 0.0416725	Sterimol/B1: 1.969	Sterimol/B2: 3.37002	Sterimol/B3: 3.67
Sterimol/B4: 13.2956	Sterimol/L: 18.5974

Surface and Volume Properties
Accessible surface: 731.167	Positive charged surface: 476.316	Negative charged surface: 254.851	Volume: 411.375
Hydrophobic surface: 658.333	Hydrophilic surface: 72.834

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

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Parent related molecule:

MMs01172055
COMGENEX-ZINC04977151