MMsINC Database Search


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MMsINC code: MMs00993285

Type: Neutral
Formula: C₁₈H₂₁FN₄O

SMILES:

Fc1cc2c3N=CN(CCN4CCCCC4C)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C18H21FN4O/c1-12-4-2-3-7-22(12)8-9-23-11-20-16-14-10-13(19)5-6-15(14)21-17(16)18(23)24/h5-6,10-12,21H,2-4,7-9H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8526 kcal/mol

Physical Properties
Molecular Weight: 328.391 g/mol	logS: -3.69879	SlogP: 3.297	Reactive groups: 0

Topological Properties
Globularity: 0.0423021	Sterimol/B1: 2.04619	Sterimol/B2: 2.44333	Sterimol/B3: 4.34763
Sterimol/B4: 6.32783	Sterimol/L: 17.9772

Surface and Volume Properties
Accessible surface: 575.38	Positive charged surface: 382.102	Negative charged surface: 187.511	Volume: 309.875
Hydrophobic surface: 455.658	Hydrophilic surface: 119.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00993286
CHEMDIV-ZINC05152226