MMsINC Database Search


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MMsINC code: MMs01844577

Type: Neutral
Formula: C₂₃H₂₃FN₆

SMILES:

Fc1ccccc1N1CCN(CC1)c1ncnc2n(ncc12)-c1cc(C)c(cc1)C

InChI:

InChI=1/C23H23FN6/c1-16-7-8-18(13-17(16)2)30-23-19(14-27-30)22(25-15-26-23)29-11-9-28(10-12-29)21-6-4-3-5-20(21)24/h3-8,13-15H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=231.102 kcal/mol

Physical Properties
Molecular Weight: 402.477 g/mol	logS: -6.40491	SlogP: 3.89804	Reactive groups: 0

Topological Properties
Globularity: 0.0277675	Sterimol/B1: 3.72784	Sterimol/B2: 4.07256	Sterimol/B3: 4.85605
Sterimol/B4: 5.24021	Sterimol/L: 21.2369

Surface and Volume Properties
Accessible surface: 681.408	Positive charged surface: 449.376	Negative charged surface: 226.611	Volume: 385.5
Hydrophobic surface: 595.908	Hydrophilic surface: 85.5

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.