MMsINC Database Search


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MMsINC code: MMs03448894

Type: Neutral
Formula: C₁₈H₂₂FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C(C)C)cc1N1CC(NCC1)C

InChI:

InChI=1/C18H22FN3O3/c1-10(2)22-9-13(18(24)25)17(23)12-6-14(19)16(7-15(12)22)21-5-4-20-11(3)8-21/h6-7,9-11,20H,4-5,8H2,1-3H3,(H,24,25)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.108 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -3.16384	SlogP: 2.0034	Reactive groups: 1

Topological Properties
Globularity: 0.118121	Sterimol/B1: 2.45009	Sterimol/B2: 4.59274	Sterimol/B3: 5.96269
Sterimol/B4: 6.07264	Sterimol/L: 15.8187

Surface and Volume Properties
Accessible surface: 580.292	Positive charged surface: 388.621	Negative charged surface: 191.671	Volume: 321.25
Hydrophobic surface: 358.076	Hydrophilic surface: 222.216

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.