MMsINC Database Search


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MMsINC code: MMs02039369

Type: Tautomer
Formula: C₁₉H₂₀FN₃

SMILES:

Fc1ccccc1CN1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H20FN3/c20-16-6-2-1-5-15(16)13-23-11-9-14(10-12-23)19-21-17-7-3-4-8-18(17)22-19/h1-8,14H,9-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8102 kcal/mol

Physical Properties
Molecular Weight: 309.388 g/mol	logS: -4.05914	SlogP: 4.348	Reactive groups: 0

Topological Properties
Globularity: 0.06805	Sterimol/B1: 2.46171	Sterimol/B2: 3.19385	Sterimol/B3: 5.2157
Sterimol/B4: 5.56737	Sterimol/L: 17.1327

Surface and Volume Properties
Accessible surface: 562.594	Positive charged surface: 355.246	Negative charged surface: 207.349	Volume: 304.875
Hydrophobic surface: 518	Hydrophilic surface: 44.594

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs02039368
IFLAB-ZINC04315282