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ASINEX-ZINC04309502

MMsINC code: MMs00323894

Type: Ionized
Formula: C₂₄H₂₈FN₂O₃+

SMILES:

Fc1ccc(cc1)C1N(CC[NH+](CC)CC)C(=O)C(=O)C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C24H27FN2O3/c1-4-26(5-2)14-15-27-21(17-10-12-19(25)13-11-17)20(23(29)24(27)30)22(28)18-8-6-16(3)7-9-18/h6-13,20-21H,4-5,14-15H2,1-3H3/p+1/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5491 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.497 g/mol	logS: -5.05776	SlogP: 2.10582	Reactive groups: 0

Topological Properties
Globularity: 0.107152	Sterimol/B1: 3.01814	Sterimol/B2: 3.50873	Sterimol/B3: 5.21087
Sterimol/B4: 8.34993	Sterimol/L: 17.9012

Surface and Volume Properties
Accessible surface: 663.98	Positive charged surface: 415.423	Negative charged surface: 248.557	Volume: 410.75
Hydrophobic surface: 512.358	Hydrophilic surface: 151.622

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00323888
ASINEX-ZINC04309502