MMsINC Database Search


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MMsINC code: MMs01167602

Type: Neutral
Formula: C₂₂H₂₄FN₃O

SMILES:

Fc1ccc(-n2nc(cc2C(=O)N(CC)CC)-c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C22H24FN3O/c1-5-25(6-2)22(27)21-14-20(17-8-7-15(3)16(4)13-17)24-26(21)19-11-9-18(23)10-12-19/h7-14H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.93 kcal/mol

Physical Properties
Molecular Weight: 365.452 g/mol	logS: -6.02427	SlogP: 4.77724	Reactive groups: 0

Topological Properties
Globularity: 0.0498873	Sterimol/B1: 2.17824	Sterimol/B2: 2.93826	Sterimol/B3: 4.67595
Sterimol/B4: 9.4729	Sterimol/L: 15.9488

Surface and Volume Properties
Accessible surface: 644.765	Positive charged surface: 386.857	Negative charged surface: 257.908	Volume: 361.375
Hydrophobic surface: 571.154	Hydrophilic surface: 73.611

Pharmacophoric Properties
Hydrogen bond donors: 0	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.