MMsINC Database Search


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MMsINC code: MMs01031080

Type: Neutral
Formula: C₂₃H₂₂FN₅O

SMILES:

Fc1ccc(cc1)-c1c2n(nc1C)C(C)=C(CC(=O)NCc1cccnc1)C(=N2)C

InChI:

InChI=1/C23H22FN5O/c1-14-20(11-21(30)26-13-17-5-4-10-25-12-17)16(3)29-23(27-14)22(15(2)28-29)18-6-8-19(24)9-7-18/h4-10,12H,11,13H2,1-3H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.863 kcal/mol

Physical Properties
Molecular Weight: 403.461 g/mol	logS: -4.82535	SlogP: 4.70252	Reactive groups: 0

Topological Properties
Globularity: 0.0482313	Sterimol/B1: 2.19607	Sterimol/B2: 2.4259	Sterimol/B3: 5.14847
Sterimol/B4: 7.57495	Sterimol/L: 20.73

Surface and Volume Properties
Accessible surface: 700.882	Positive charged surface: 439.383	Negative charged surface: 261.499	Volume: 386.75
Hydrophobic surface: 623.559	Hydrophilic surface: 77.323

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.