MMsINC Database Search


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MMsINC code: MMs03040009

Type: Neutral
Formula: C₂₀H₁₉FN₂O₃

SMILES:

Fc1cc(ccc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C20H19FN2O3/c1-25-17-8-7-11(9-14(17)21)18-19-13(10-16(23-18)20(24)26-2)12-5-3-4-6-15(12)22-19/h3-9,16,18,22-23H,10H2,1-2H3/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8286 kcal/mol

Physical Properties
Molecular Weight: 354.381 g/mol	logS: -4.2735	SlogP: 3.18777	Reactive groups: 0

Topological Properties
Globularity: 0.0788296	Sterimol/B1: 3.90221	Sterimol/B2: 4.14403	Sterimol/B3: 5.61021
Sterimol/B4: 8.47662	Sterimol/L: 16.1855

Surface and Volume Properties
Accessible surface: 611.103	Positive charged surface: 404.431	Negative charged surface: 200.69	Volume: 327.5
Hydrophobic surface: 535.91	Hydrophilic surface: 75.193

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.