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MMsINC code: MMs02118546

Type: Neutral
Formula: C₂₁H₂₂FN₅O

SMILES:

Fc1ccccc1N1CCN(CC1)CC1N=C2N(C1)C(=O)Nc1c2cccc1

InChI:

InChI=1/C21H22FN5O/c22-17-6-2-4-8-19(17)26-11-9-25(10-12-26)13-15-14-27-20(23-15)16-5-1-3-7-18(16)24-21(27)28/h1-8,15H,9-14H2,(H,24,28)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.905 kcal/mol

Physical Properties
Molecular Weight: 379.439 g/mol	logS: -4.13898	SlogP: 2.6242	Reactive groups: 0

Topological Properties
Globularity: 0.042097	Sterimol/B1: 2.47908	Sterimol/B2: 3.35649	Sterimol/B3: 3.96737
Sterimol/B4: 7.98565	Sterimol/L: 18.1851

Surface and Volume Properties
Accessible surface: 637.871	Positive charged surface: 426.855	Negative charged surface: 211.016	Volume: 355.875
Hydrophobic surface: 545.995	Hydrophilic surface: 91.876

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

MMs02118547
KEYORGANICS-ZINC04050027