MMsINC Database Search


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MMsINC code: MMs00320576

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄

SMILES:

Fc1ccc(cc1)C(=O)N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCO

InChI:

InChI=1/C21H21FN2O4/c1-28-18-8-5-15-11-16(20(26)23-19(15)12-18)13-24(9-2-10-25)21(27)14-3-6-17(22)7-4-14/h3-8,11-12,25H,2,9-10,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4097 kcal/mol

Physical Properties
Molecular Weight: 384.407 g/mol	logS: -4.40385	SlogP: 2.6946	Reactive groups: 0

Topological Properties
Globularity: 0.0683658	Sterimol/B1: 2.4741	Sterimol/B2: 4.9258	Sterimol/B3: 5.53575
Sterimol/B4: 5.72163	Sterimol/L: 17.376

Surface and Volume Properties
Accessible surface: 630.233	Positive charged surface: 403.487	Negative charged surface: 226.746	Volume: 352.5
Hydrophobic surface: 482.604	Hydrophilic surface: 147.629

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.