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IBS-ZINC04870528

MMsINC code: MMs01903265

Type: Neutral
Formula: C₂₃H₂₅FN₂O₄

SMILES:

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

InChI:

InChI=1/C23H25FN2O4/c1-25(2)12-5-13-26-20(16-6-4-7-18(14-16)30-3)19(22(28)23(26)29)21(27)15-8-10-17(24)11-9-15/h4,6-11,14,20,28H,5,12-13H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2717 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.461 g/mol	logS: -4.30762	SlogP: 3.4598	Reactive groups: 1

Topological Properties
Globularity: 0.132533	Sterimol/B1: 3.54313	Sterimol/B2: 4.70912	Sterimol/B3: 5.08518
Sterimol/B4: 8.33053	Sterimol/L: 17.079

Surface and Volume Properties
Accessible surface: 670.113	Positive charged surface: 462.737	Negative charged surface: 207.376	Volume: 390.375
Hydrophobic surface: 549.772	Hydrophilic surface: 120.341

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

MMs01903267 IBS-ZINC04870528	MMs01903270 IBS-ZINC04870528	MMs01903269 IBS-ZINC04870528
MMs01903271 IBS-ZINC04870528	MMs01903268 IBS-ZINC04870528	MMs01903272 IBS-ZINC04870528
MMs01903266 IBS-ZINC04870528