MMsINC Database Search


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MMsINC code: MMs01841492

Type: Neutral
Formula: C₂₂H₂₂FN₅O₂

SMILES:

Fc1ccc(N2CCN(CC2)c2ncnc3c2[nH]c2cc(OC)c(OC)cc23)cc1

InChI:

InChI=1/C22H22FN5O2/c1-29-18-11-16-17(12-19(18)30-2)26-21-20(16)24-13-25-22(21)28-9-7-27(8-10-28)15-5-3-14(23)4-6-15/h3-6,11-13,26H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.582 kcal/mol

Physical Properties
Molecular Weight: 407.449 g/mol	logS: -4.89812	SlogP: 3.594	Reactive groups: 0

Topological Properties
Globularity: 0.0266783	Sterimol/B1: 3.09114	Sterimol/B2: 3.51489	Sterimol/B3: 5.24404
Sterimol/B4: 7.25983	Sterimol/L: 20.3071

Surface and Volume Properties
Accessible surface: 666.81	Positive charged surface: 485.039	Negative charged surface: 176.207	Volume: 372.125
Hydrophobic surface: 548.904	Hydrophilic surface: 117.906

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.