MMsINC Database Search


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MMsINC code: MMs03071012

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃

SMILES:

Fc1cc(C(N2CCC(CC2)C(O)=O)c2cccnc2)c(OC)cc1

InChI:

InChI=1/C19H21FN2O3/c1-25-17-5-4-15(20)11-16(17)18(14-3-2-8-21-12-14)22-9-6-13(7-10-22)19(23)24/h2-5,8,11-13,18H,6-7,9-10H2,1H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8946 kcal/mol

Physical Properties
Molecular Weight: 344.386 g/mol	logS: -2.41615	SlogP: 3.2108	Reactive groups: 0

Topological Properties
Globularity: 0.175514	Sterimol/B1: 2.33666	Sterimol/B2: 4.24519	Sterimol/B3: 6.28992
Sterimol/B4: 7.36319	Sterimol/L: 14.5713

Surface and Volume Properties
Accessible surface: 566.348	Positive charged surface: 393.645	Negative charged surface: 172.703	Volume: 322.25
Hydrophobic surface: 458.205	Hydrophilic surface: 108.143

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: no related molecules available.