MMsINC Database Search


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MMsINC code: MMs01141701

Type: Neutral
Formula: C₂₂H₂₄FN₃O

SMILES:

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

InChI:

InChI=1/C22H24FN3O/c1-5-16(4)24-22(27)21-13-20(17-7-6-14(2)15(3)12-17)25-26(21)19-10-8-18(23)9-11-19/h6-13,16H,5H2,1-4H3,(H,24,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1621 kcal/mol

Physical Properties
Molecular Weight: 365.452 g/mol	logS: -6.33203	SlogP: 4.82354	Reactive groups: 0

Topological Properties
Globularity: 0.0548442	Sterimol/B1: 2.1651	Sterimol/B2: 2.49823	Sterimol/B3: 5.42719
Sterimol/B4: 11.0331	Sterimol/L: 16.231

Surface and Volume Properties
Accessible surface: 664.999	Positive charged surface: 384.303	Negative charged surface: 280.696	Volume: 366.375
Hydrophobic surface: 578.992	Hydrophilic surface: 86.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.