MMsINC Database Search


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MMsINC code: MMs00970213

Type: Neutral
Formula: C₂₀H₂₂FN₃O₂

SMILES:

Fc1ccc(cc1)CN1CCN(CC(=O)NC(C)c2ccccc2)C1=O

InChI:

InChI=1/C20H22FN3O2/c1-15(17-5-3-2-4-6-17)22-19(25)14-24-12-11-23(20(24)26)13-16-7-9-18(21)10-8-16/h2-10,15H,11-14H2,1H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8142 kcal/mol

Physical Properties
Molecular Weight: 355.413 g/mol	logS: -3.87175	SlogP: 3.3026	Reactive groups: 0

Topological Properties
Globularity: 0.0570468	Sterimol/B1: 2.21802	Sterimol/B2: 3.67822	Sterimol/B3: 3.76846
Sterimol/B4: 7.21283	Sterimol/L: 18.7189

Surface and Volume Properties
Accessible surface: 640.515	Positive charged surface: 401.117	Negative charged surface: 239.398	Volume: 344.375
Hydrophobic surface: 549.745	Hydrophilic surface: 90.77

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.