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COMGENEX-ZINC06776750

MMsINC code: MMs01209009

Type: Neutral
Formula: C₂₁H₂₈F₂N₃O₃+

SMILES:

Fc1cc(F)ccc1C(=O)N1C(COC12CCCCC2)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C21H27F2N3O3/c1-24-9-11-25(12-10-24)20(28)18-14-29-21(7-3-2-4-8-21)26(18)19(27)16-6-5-15(22)13-17(16)23/h5-6,13,18H,2-4,7-12,14H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3835 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.469 g/mol	logS: -3.92248	SlogP: 0.8231	Reactive groups: 0

Topological Properties
Globularity: 0.138487	Sterimol/B1: 2.55303	Sterimol/B2: 3.73078	Sterimol/B3: 3.95631
Sterimol/B4: 8.2726	Sterimol/L: 16.0377

Surface and Volume Properties
Accessible surface: 607.133	Positive charged surface: 455.173	Negative charged surface: 151.959	Volume: 380.875
Hydrophobic surface: 528.38	Hydrophilic surface: 78.753

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

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Ions/Tautomers related molecules

MMs01209010
COMGENEX-ZINC06776750