MMsINC Database Search


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MMsINC code: MMs00196754

Type: Neutral
Formula: C₂₁H₂₅FN₂O₄

SMILES:

Fc1ccccc1C(=O)N1CCN(CC1)Cc1ccc(OC)c(OC)c1OC

InChI:

InChI=1/C21H25FN2O4/c1-26-18-9-8-15(19(27-2)20(18)28-3)14-23-10-12-24(13-11-23)21(25)16-6-4-5-7-17(16)22/h4-9H,10-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.032 kcal/mol

Physical Properties
Molecular Weight: 388.439 g/mol	logS: -3.68577	SlogP: 3.0759	Reactive groups: 0

Topological Properties
Globularity: 0.085464	Sterimol/B1: 2.22618	Sterimol/B2: 4.00129	Sterimol/B3: 4.06916
Sterimol/B4: 7.72725	Sterimol/L: 18.6653

Surface and Volume Properties
Accessible surface: 655.857	Positive charged surface: 501.822	Negative charged surface: 154.035	Volume: 371.5
Hydrophobic surface: 606.111	Hydrophilic surface: 49.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00196755
ASINEX-ZINC00860248