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MMsINC code: MMs01204356

Type: Tautomer
Formula: C₂₀H₂₈FN₃O₃

SMILES:

Fc1ccc(cc1)C(=O)N1C(COC12CCCCC2)C(=O)NCCN(C)C

InChI:

InChI=1/C20H28FN3O3/c1-23(2)13-12-22-18(25)17-14-27-20(10-4-3-5-11-20)24(17)19(26)15-6-8-16(21)9-7-15/h6-9,17H,3-5,10-14H2,1-2H3,(H,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=297.846 kcal/mol

Physical Properties
Molecular Weight: 377.46 g/mol	logS: -3.60904	SlogP: 2.0049	Reactive groups: 0

Topological Properties
Globularity: 0.0883258	Sterimol/B1: 3.29928	Sterimol/B2: 4.47569	Sterimol/B3: 4.51365
Sterimol/B4: 6.62137	Sterimol/L: 16.4238

Surface and Volume Properties
Accessible surface: 596.565	Positive charged surface: 442.499	Negative charged surface: 154.066	Volume: 356.875
Hydrophobic surface: 554.585	Hydrophilic surface: 41.98

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01204355
COMGENEX-ZINC06771389