MMsINC Database Search


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MMsINC code: MMs00967219

Type: Neutral
Formula: C₁₉H₂₂FN₃O

SMILES:

Fc1ccc(NC(=O)N2CC(N(CC2)c2cc(ccc2)C)C)cc1

InChI:

InChI=1/C19H22FN3O/c1-14-4-3-5-18(12-14)23-11-10-22(13-15(23)2)19(24)21-17-8-6-16(20)7-9-17/h3-9,12,15H,10-11,13H2,1-2H3,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.928 kcal/mol

Physical Properties
Molecular Weight: 327.403 g/mol	logS: -4.2889	SlogP: 3.87672	Reactive groups: 0

Topological Properties
Globularity: 0.0703382	Sterimol/B1: 3.43382	Sterimol/B2: 3.85675	Sterimol/B3: 4.3614
Sterimol/B4: 4.77355	Sterimol/L: 18.6563

Surface and Volume Properties
Accessible surface: 583.075	Positive charged surface: 373.474	Negative charged surface: 209.6	Volume: 322
Hydrophobic surface: 526.936	Hydrophilic surface: 56.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.