MMsINC Database Search


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MMsINC code: MMs01192696

Type: Neutral
Formula: C₂₂H₂₈FN₃O₂

SMILES:

Fc1cc(ccc1)CN(Cc1cc(NC(=O)C(C)C)ccc1N(C)C)C(=O)C

InChI:

InChI=1/C22H28FN3O2/c1-15(2)22(28)24-20-9-10-21(25(4)5)18(12-20)14-26(16(3)27)13-17-7-6-8-19(23)11-17/h6-12,15H,13-14H2,1-5H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.709 kcal/mol

Physical Properties
Molecular Weight: 385.483 g/mol	logS: -4.03566	SlogP: 4.5677	Reactive groups: 0

Topological Properties
Globularity: 0.144969	Sterimol/B1: 2.88433	Sterimol/B2: 4.29946	Sterimol/B3: 5.02527
Sterimol/B4: 8.72131	Sterimol/L: 17.3042

Surface and Volume Properties
Accessible surface: 675.685	Positive charged surface: 456.901	Negative charged surface: 218.784	Volume: 385.625
Hydrophobic surface: 567.262	Hydrophilic surface: 108.423

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.