MMsINC Database Search


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MMsINC code: MMs00202277

Type: Ionized
Formula: C₂₁H₂₆FN₂O₄+

SMILES:

Fc1ccc(cc1)C(=O)N1CC[NH+](CC1)Cc1ccc(OC)c(OC)c1OC

InChI:

InChI=1/C21H25FN2O4/c1-26-18-9-6-16(19(27-2)20(18)28-3)14-23-10-12-24(13-11-23)21(25)15-4-7-17(22)8-5-15/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)=118.803 kcal/mol

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

Topological Properties
Globularity: 0.0729453	Sterimol/B1: 2.22331	Sterimol/B2: 3.27534	Sterimol/B3: 4.45685
Sterimol/B4: 7.23466	Sterimol/L: 19.7581

Surface and Volume Properties
Accessible surface: 666.697	Positive charged surface: 508.834	Negative charged surface: 157.863	Volume: 377.25
Hydrophobic surface: 603.311	Hydrophilic surface: 63.386

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:

MMs00202276
ASINEX-ZINC00872190