MMsINC Database Search


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MMsINC code: MMs03694354

Type: Neutral
Formula: C₁₉H₂₄FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1NCCCNCCC

InChI:

InChI=1/C19H24FN3O3/c1-2-6-21-7-3-8-22-16-10-17-13(9-15(16)20)18(24)14(19(25)26)11-23(17)12-4-5-12/h9-12,21-22H,2-8H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2037 kcal/mol

Physical Properties
Molecular Weight: 361.417 g/mol	logS: -3.18555	SlogP: 2.7609	Reactive groups: 1

Topological Properties
Globularity: 0.0146077	Sterimol/B1: 2.59131	Sterimol/B2: 3.14176	Sterimol/B3: 4.3157
Sterimol/B4: 6.92743	Sterimol/L: 21.1568

Surface and Volume Properties
Accessible surface: 662.558	Positive charged surface: 448.315	Negative charged surface: 214.243	Volume: 345.75
Hydrophobic surface: 431.841	Hydrophilic surface: 230.717

Pharmacophoric Properties
Hydrogen bond donors: 4	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.