MMsINC Database Search


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MMsINC code: MMs02103620

Type: Neutral
Formula: C₁₉H₂₂FN₃O₂

SMILES:

Fc1ccc(N2CCN(CC2)c2ncc(cc2)C(OC(C)C)=O)cc1

InChI:

InChI=1/C19H22FN3O2/c1-14(2)25-19(24)15-3-8-18(21-13-15)23-11-9-22(10-12-23)17-6-4-16(20)5-7-17/h3-8,13-14H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.711 kcal/mol

Physical Properties
Molecular Weight: 343.402 g/mol	logS: -3.56713	SlogP: 3.1125	Reactive groups: 0

Topological Properties
Globularity: 0.0297032	Sterimol/B1: 2.11128	Sterimol/B2: 3.18658	Sterimol/B3: 3.74722
Sterimol/B4: 5.59825	Sterimol/L: 20.5249

Surface and Volume Properties
Accessible surface: 620.104	Positive charged surface: 418.009	Negative charged surface: 202.095	Volume: 328.5
Hydrophobic surface: 512.311	Hydrophilic surface: 107.793

Pharmacophoric Properties
Hydrogen bond donors: 0	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.