MMsINC Database Search


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MMsINC code: MMs02003979

Type: Neutral
Formula: C₂₁H₂₃F₂N₂O₂+

SMILES:

FC(F)Oc1ccc(cc1)C1(O)N2C(=[N+](C1)c1ccc(cc1)C)CCCC2

InChI:

InChI=1/C21H23F2N2O2/c1-15-5-9-17(10-6-15)24-14-21(26,25-13-3-2-4-19(24)25)16-7-11-18(12-8-16)27-20(22)23/h5-12,20,26H,2-4,13-14H2,1H3/q+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.687 kcal/mol

Physical Properties
Molecular Weight: 373.423 g/mol	logS: -4.258	SlogP: 4.71512	Reactive groups: 0

Topological Properties
Globularity: 0.22533	Sterimol/B1: 2.85178	Sterimol/B2: 3.78098	Sterimol/B3: 5.08015
Sterimol/B4: 7.93594	Sterimol/L: 15.6649

Surface and Volume Properties
Accessible surface: 607.578	Positive charged surface: 380.123	Negative charged surface: 227.456	Volume: 349.5
Hydrophobic surface: 475.008	Hydrophilic surface: 132.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: no related molecules available.