MMsINC Database Search


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MMsINC code: MMs02800182

Type: Neutral
Formula: C₂₁H₂₃FN₄O

SMILES:

Fc1cc2ncn(c2cc1)C1CCN(CC1)C(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C21H23FN4O/c1-14-4-3-5-15(2)20(14)24-21(27)25-10-8-17(9-11-25)26-13-23-18-12-16(22)6-7-19(18)26/h3-7,12-13,17H,8-11H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5537 kcal/mol

Physical Properties
Molecular Weight: 366.44 g/mol	logS: -4.59855	SlogP: 4.75674	Reactive groups: 0

Topological Properties
Globularity: 0.0552245	Sterimol/B1: 2.09413	Sterimol/B2: 2.92959	Sterimol/B3: 4.59888
Sterimol/B4: 7.17864	Sterimol/L: 19.4245

Surface and Volume Properties
Accessible surface: 618.175	Positive charged surface: 386.48	Negative charged surface: 231.695	Volume: 352.5
Hydrophobic surface: 569.466	Hydrophilic surface: 48.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.