MMsINC Database Search


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MMsINC code: MMs00196755

Type: Ionized
Formula: C₂₁H₂₆FN₂O₄+

SMILES:

Fc1ccccc1C(=O)N1CC[NH+](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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.28 kcal/mol

Physical Properties
Molecular Weight: 389.447 g/mol	logS: -3.66138	SlogP: 1.6588	Reactive groups: 0

Topological Properties
Globularity: 0.0790349	Sterimol/B1: 3.46148	Sterimol/B2: 3.74745	Sterimol/B3: 5.07643
Sterimol/B4: 6.13219	Sterimol/L: 19.5957

Surface and Volume Properties
Accessible surface: 653.306	Positive charged surface: 501.878	Negative charged surface: 151.428	Volume: 375.25
Hydrophobic surface: 596.863	Hydrophilic surface: 56.443

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00196754
ASINEX-ZINC00860248