MMsINC Database Search


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MMsINC code: MMs01203753

Type: Neutral
Formula: C₂₂H₂₅FN₆O

SMILES:

Fc1cc2c([nH]cc2CN(C(=O)c2nn(C)c(c2)C)Cc2c(n(nc2C)C)C)cc1

InChI:

InChI=1/C22H25FN6O/c1-13-8-21(26-27(13)4)22(30)29(12-19-14(2)25-28(5)15(19)3)11-16-10-24-20-7-6-17(23)9-18(16)20/h6-10,24H,11-12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.165 kcal/mol

Physical Properties
Molecular Weight: 408.481 g/mol	logS: -3.29889	SlogP: 4.79306	Reactive groups: 0

Topological Properties
Globularity: 0.215667	Sterimol/B1: 2.26444	Sterimol/B2: 4.63787	Sterimol/B3: 4.83233
Sterimol/B4: 10.2647	Sterimol/L: 14.444

Surface and Volume Properties
Accessible surface: 652.135	Positive charged surface: 430.65	Negative charged surface: 216.902	Volume: 394.875
Hydrophobic surface: 536.499	Hydrophilic surface: 115.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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.