MMsINC Database Search


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MMsINC code: MMs01133746

Type: Neutral
Formula: C₂₂H₂₄FN₃O

SMILES:

Fc1ccc(cc1)-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1797 kcal/mol

Physical Properties
Molecular Weight: 365.452 g/mol	logS: -6.20659	SlogP: 4.82514	Reactive groups: 0

Topological Properties
Globularity: 0.0428297	Sterimol/B1: 3.59813	Sterimol/B2: 3.70046	Sterimol/B3: 3.85714
Sterimol/B4: 7.37388	Sterimol/L: 18.9496

Surface and Volume Properties
Accessible surface: 637.404	Positive charged surface: 375.002	Negative charged surface: 262.402	Volume: 365.625
Hydrophobic surface: 563.498	Hydrophilic surface: 73.906

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.