MMsINC Database Search


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MMsINC code: MMs03157839

Type: Neutral
Formula: C₁₉H₁₉FN₃O₂+

SMILES:

Fc1ccc(cc1)-c1n(C)c([n+](c1)CC(=O)c1ccc(OC)cc1)N

InChI:

InChI=1/C19H18FN3O2/c1-22-17(13-3-7-15(20)8-4-13)11-23(19(22)21)12-18(24)14-5-9-16(25-2)10-6-14/h3-11,21H,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9564 kcal/mol

Physical Properties
Molecular Weight: 340.378 g/mol	logS: -4.91514	SlogP: 3.218	Reactive groups: 0

Topological Properties
Globularity: 0.0498021	Sterimol/B1: 2.47126	Sterimol/B2: 2.85296	Sterimol/B3: 4.46316
Sterimol/B4: 7.57716	Sterimol/L: 19.453

Surface and Volume Properties
Accessible surface: 589.042	Positive charged surface: 390.864	Negative charged surface: 198.178	Volume: 323
Hydrophobic surface: 462.12	Hydrophilic surface: 126.922

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.