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MMsINC code: MMs01044689

Type: Neutral
Formula: C₁₈H₁₈FN₅O

SMILES:

Fc1ccc(cc1)-c1oc(nn1)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H18FN5O/c19-15-6-4-14(5-7-15)18-22-21-17(25-18)13-23-9-11-24(12-10-23)16-3-1-2-8-20-16/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.559 kcal/mol

Physical Properties
Molecular Weight: 339.374 g/mol	logS: -4.27387	SlogP: 2.8593	Reactive groups: 0

Topological Properties
Globularity: 0.0535996	Sterimol/B1: 2.51423	Sterimol/B2: 3.26433	Sterimol/B3: 3.73368
Sterimol/B4: 7.69109	Sterimol/L: 17.9143

Surface and Volume Properties
Accessible surface: 593.47	Positive charged surface: 382.19	Negative charged surface: 211.28	Volume: 315.625
Hydrophobic surface: 501.725	Hydrophilic surface: 91.745

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01044690
CHEMDIV-ZINC06823528