MMsINC Database Search


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MMsINC code: MMs01809715

Type: Neutral
Formula: C₁₉H₁₉FN₄O

SMILES:

Fc1ccc(N2CCN(CC2)CC=2NC(=O)c3c(N=2)cccc3)cc1

InChI:

InChI=1/C19H19FN4O/c20-14-5-7-15(8-6-14)24-11-9-23(10-12-24)13-18-21-17-4-2-1-3-16(17)19(25)22-18/h1-8H,9-13H2,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.131 kcal/mol

Physical Properties
Molecular Weight: 338.386 g/mol	logS: -4.25491	SlogP: 2.4213	Reactive groups: 0

Topological Properties
Globularity: 0.05396	Sterimol/B1: 3.00362	Sterimol/B2: 3.09425	Sterimol/B3: 3.93309
Sterimol/B4: 7.06748	Sterimol/L: 16.8539

Surface and Volume Properties
Accessible surface: 571.36	Positive charged surface: 355.798	Negative charged surface: 215.561	Volume: 316.375
Hydrophobic surface: 480.461	Hydrophilic surface: 90.899

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs01809716
IBS-ZINC02229267