MMsINC Database Search


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MMsINC code: MMs00320584

Type: Neutral
Formula: C₂₀H₁₉FN₂O₃

SMILES:

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

InChI:

InChI=1/C20H19FN2O3/c1-13(24)23(11-14-3-6-17(21)7-4-14)12-16-9-15-5-8-18(26-2)10-19(15)22-20(16)25/h3-10H,11-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0152 kcal/mol

Physical Properties
Molecular Weight: 354.381 g/mol	logS: -4.41198	SlogP: 3.4849	Reactive groups: 0

Topological Properties
Globularity: 0.0584165	Sterimol/B1: 2.11161	Sterimol/B2: 2.23241	Sterimol/B3: 4.91238
Sterimol/B4: 7.42254	Sterimol/L: 18.2856

Surface and Volume Properties
Accessible surface: 585.414	Positive charged surface: 361.295	Negative charged surface: 224.119	Volume: 331.125
Hydrophobic surface: 476.153	Hydrophilic surface: 109.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.