MMsINC Database Search


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MMsINC code: MMs03407489

Type: Neutral
Formula: C₂₀H₂₄FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CCN(CC1)C(C)C

InChI:

InChI=1/C20H24FN3O3/c1-12(2)22-5-7-23(8-6-22)18-10-17-14(9-16(18)21)19(25)15(20(26)27)11-24(17)13-3-4-13/h9-13H,3-8H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.672 kcal/mol

Physical Properties
Molecular Weight: 373.428 g/mol	logS: -3.51996	SlogP: 2.4897	Reactive groups: 1

Topological Properties
Globularity: 0.0643145	Sterimol/B1: 2.36681	Sterimol/B2: 4.75506	Sterimol/B3: 4.88138
Sterimol/B4: 6.11397	Sterimol/L: 17.7992

Surface and Volume Properties
Accessible surface: 618.966	Positive charged surface: 412.451	Negative charged surface: 206.515	Volume: 350.125
Hydrophobic surface: 397.626	Hydrophilic surface: 221.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.