MMsINC Database Search


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MMsINC code: MMs01030627

Type: Neutral
Formula: C₂₀H₁₉FN₂O₂

SMILES:

Fc1ccccc1Cn1c2c(cccc2)c(CNC2CC2)c1C(O)=O

InChI:

InChI=1/C20H19FN2O2/c21-17-7-3-1-5-13(17)12-23-18-8-4-2-6-15(18)16(19(23)20(24)25)11-22-14-9-10-14/h1-8,14,22H,9-12H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9001 kcal/mol

Physical Properties
Molecular Weight: 338.382 g/mol	logS: -4.04687	SlogP: 4.3117	Reactive groups: 0

Topological Properties
Globularity: 0.195127	Sterimol/B1: 2.56213	Sterimol/B2: 3.38957	Sterimol/B3: 5.06413
Sterimol/B4: 9.11333	Sterimol/L: 13.8998

Surface and Volume Properties
Accessible surface: 573.107	Positive charged surface: 345.917	Negative charged surface: 223.265	Volume: 325.125
Hydrophobic surface: 437.153	Hydrophilic surface: 135.954

Pharmacophoric Properties
Hydrogen bond donors: 3	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.