MMsINC Database Search


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MMsINC code: MMs03067688

Type: Neutral
Formula: C₂₁H₂₅FN₂O₂

SMILES:

Fc1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H25FN2O2/c1-23(2)19-8-6-15(7-9-19)20(17-4-3-5-18(22)14-17)24-12-10-16(11-13-24)21(25)26/h3-9,14,16,20H,10-13H2,1-2H3,(H,25,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2741 kcal/mol

Physical Properties
Molecular Weight: 356.441 g/mol	logS: -3.55132	SlogP: 3.8732	Reactive groups: 0

Topological Properties
Globularity: 0.14867	Sterimol/B1: 3.23161	Sterimol/B2: 4.62961	Sterimol/B3: 5.33973
Sterimol/B4: 8.11012	Sterimol/L: 15.7328

Surface and Volume Properties
Accessible surface: 610.942	Positive charged surface: 429.846	Negative charged surface: 181.096	Volume: 351.125
Hydrophobic surface: 519.414	Hydrophilic surface: 91.528

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.