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IBS-ZINC05033799

MMsINC code: MMs01916738

Type: Neutral
Formula: C₂₄H₂₇FN₂O₄

SMILES:

Fc1ccc(cc1)C(=O)C=1C(N(CCN(CC)CC)C(=O)C=1O)c1cc(OC)ccc1

InChI:

InChI=1/C24H27FN2O4/c1-4-26(5-2)13-14-27-21(17-7-6-8-19(15-17)31-3)20(23(29)24(27)30)22(28)16-9-11-18(25)12-10-16/h6-12,15,21,29H,4-5,13-14H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.861 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 426.488 g/mol	logS: -4.76027	SlogP: 3.8499	Reactive groups: 1

Topological Properties
Globularity: 0.185811	Sterimol/B1: 2.33572	Sterimol/B2: 5.53628	Sterimol/B3: 7.08945
Sterimol/B4: 7.54858	Sterimol/L: 16.4017

Surface and Volume Properties
Accessible surface: 698.536	Positive charged surface: 449.405	Negative charged surface: 249.13	Volume: 408.625
Hydrophobic surface: 538.6	Hydrophilic surface: 159.936

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

MMs01916743 IBS-ZINC05033799	MMs01916745 IBS-ZINC05033799	MMs01916739 IBS-ZINC05033799
MMs01916741 IBS-ZINC05033799	MMs01916744 IBS-ZINC05033799	MMs01916742 IBS-ZINC05033799
MMs01916740 IBS-ZINC05033799