MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01214122

Type: Tautomer
Formula: C₂₁H₂₈FN₃O₃

SMILES:

Fc1ccc(cc1)C(=O)N1C(COC12CCCCC2)C(=O)N1CCN(CC1)C

InChI:

InChI=1/C21H28FN3O3/c1-23-11-13-24(14-12-23)20(27)18-15-28-21(9-3-2-4-10-21)25(18)19(26)16-5-7-17(22)8-6-16/h5-8,18H,2-4,9-15H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=325.652 kcal/mol

Physical Properties
Molecular Weight: 389.471 g/mol	logS: -3.65189	SlogP: 2.1011	Reactive groups: 0

Topological Properties
Globularity: 0.105822	Sterimol/B1: 3.10207	Sterimol/B2: 4.20469	Sterimol/B3: 4.55699
Sterimol/B4: 7.11811	Sterimol/L: 15.4404

Surface and Volume Properties
Accessible surface: 572.582	Positive charged surface: 426.032	Negative charged surface: 146.55	Volume: 359.25
Hydrophobic surface: 543.255	Hydrophilic surface: 29.327

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01214121
COMGENEX-ZINC06835267