MMsINC Database Search


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MMsINC code: MMs03468938

Type: Neutral
Formula: C₂₃H₃₂FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1NCCN(CCCC)CCCC

InChI:

InChI=1/C23H32FN3O3/c1-3-5-10-26(11-6-4-2)12-9-25-20-14-21-17(13-19(20)24)22(28)18(23(29)30)15-27(21)16-7-8-16/h13-16,25H,3-12H2,1-2H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9924 kcal/mol

Physical Properties
Molecular Weight: 417.525 g/mol	logS: -4.67415	SlogP: 4.2734	Reactive groups: 1

Topological Properties
Globularity: 0.0782953	Sterimol/B1: 2.32327	Sterimol/B2: 2.42623	Sterimol/B3: 5.8042
Sterimol/B4: 10.1927	Sterimol/L: 19.4239

Surface and Volume Properties
Accessible surface: 754.063	Positive charged surface: 516.244	Negative charged surface: 237.819	Volume: 411.5
Hydrophobic surface: 522.075	Hydrophilic surface: 231.988

Pharmacophoric Properties
Hydrogen bond donors: 3	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.