MMsINC Database Search


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MMsINC code: MMs02526180

Type: Neutral
Formula: C₂₁H₂₄FN₃O₂

SMILES:

Fc1ccccc1CN1CCN(CC(=O)NCCc2ccc(cc2)C)C1=O

InChI:

InChI=1/C21H24FN3O2/c1-16-6-8-17(9-7-16)10-11-23-20(26)15-25-13-12-24(21(25)27)14-18-4-2-3-5-19(18)22/h2-9H,10-15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2836 kcal/mol

Physical Properties
Molecular Weight: 369.44 g/mol	logS: -4.07993	SlogP: 2.99699	Reactive groups: 0

Topological Properties
Globularity: 0.0447027	Sterimol/B1: 2.67114	Sterimol/B2: 4.04553	Sterimol/B3: 4.79376
Sterimol/B4: 5.10703	Sterimol/L: 21.7295

Surface and Volume Properties
Accessible surface: 671.762	Positive charged surface: 442.62	Negative charged surface: 229.142	Volume: 361.875
Hydrophobic surface: 587.788	Hydrophilic surface: 83.974

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.