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COMGENEX-ZINC06776434

MMsINC code: MMs01208669

Type: Tautomer
Formula: C₂₀H₂₈FN₃O₃

SMILES:

Fc1ccccc1C(=O)N1C(COC12CCCCC2)C(=O)NCCN(C)C

InChI:

InChI=1/C20H28FN3O3/c1-23(2)13-12-22-18(25)17-14-27-20(10-6-3-7-11-20)24(17)19(26)15-8-4-5-9-16(15)21/h4-5,8-9,17H,3,6-7,10-14H2,1-2H3,(H,22,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=228.005 kcal/mol

MOE's Descriptors

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

Topological Properties
Globularity: 0.0854065	Sterimol/B1: 3.48046	Sterimol/B2: 3.7719	Sterimol/B3: 4.07649
Sterimol/B4: 7.2644	Sterimol/L: 16.4213

Surface and Volume Properties
Accessible surface: 593.183	Positive charged surface: 456.856	Negative charged surface: 136.326	Volume: 356.5
Hydrophobic surface: 553.237	Hydrophilic surface: 39.946

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

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Parent related molecule:

MMs01208668
COMGENEX-ZINC06776434