MMsINC Database Search


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MMsINC code: MMs00453398

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)CCNC(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C19H21FN2O3/c1-25-18(23)17(13-15-5-3-2-4-6-15)22-19(24)21-12-11-14-7-9-16(20)10-8-14/h2-10,17H,11-13H2,1H3,(H2,21,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2759 kcal/mol

Physical Properties
Molecular Weight: 344.386 g/mol	logS: -3.96622	SlogP: 2.45164	Reactive groups: 1

Topological Properties
Globularity: 0.0607855	Sterimol/B1: 1.969	Sterimol/B2: 3.13185	Sterimol/B3: 3.97374
Sterimol/B4: 10.9973	Sterimol/L: 16.1537

Surface and Volume Properties
Accessible surface: 641.845	Positive charged surface: 396.846	Negative charged surface: 244.998	Volume: 331.625
Hydrophobic surface: 560.404	Hydrophilic surface: 81.441

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.