MMsINC Database Search


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MMsINC code: MMs01147456

Type: Neutral
Formula: C₂₂H₂₄FN₃O₄

SMILES:

Fc1ccccc1Cn1c2cc(oc2cc1C(=O)N1CCN(CC1)C(OCC)=O)C

InChI:

InChI=1/C22H24FN3O4/c1-3-29-22(28)25-10-8-24(9-11-25)21(27)19-13-20-18(12-15(2)30-20)26(19)14-16-6-4-5-7-17(16)23/h4-7,12-13H,3,8-11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0191 kcal/mol

Physical Properties
Molecular Weight: 413.449 g/mol	logS: -4.32502	SlogP: 3.91082	Reactive groups: 0

Topological Properties
Globularity: 0.0365302	Sterimol/B1: 3.31343	Sterimol/B2: 3.67452	Sterimol/B3: 5.44941
Sterimol/B4: 7.76517	Sterimol/L: 18.4482

Surface and Volume Properties
Accessible surface: 691.177	Positive charged surface: 466.238	Negative charged surface: 224.939	Volume: 382.375
Hydrophobic surface: 593.227	Hydrophilic surface: 97.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.