MMsINC Database Search


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MMsINC code: MMs03410840

Type: Neutral
Formula: C₂₁H₂₆FN₃O₄

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OCC)c1N1CCN(CC1)CC

InChI:

InChI=1/C21H26FN3O4/c1-3-23-7-9-24(10-8-23)18-16(22)11-14-17(20(18)29-4-2)25(13-5-6-13)12-15(19(14)26)21(27)28/h11-13H,3-10H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.367 kcal/mol

Physical Properties
Molecular Weight: 403.454 g/mol	logS: -3.57034	SlogP: 2.4999	Reactive groups: 1

Topological Properties
Globularity: 0.0658721	Sterimol/B1: 2.63772	Sterimol/B2: 4.60803	Sterimol/B3: 4.80389
Sterimol/B4: 6.03904	Sterimol/L: 17.9227

Surface and Volume Properties
Accessible surface: 629.239	Positive charged surface: 430.813	Negative charged surface: 198.426	Volume: 375.375
Hydrophobic surface: 403.024	Hydrophilic surface: 226.215

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.