MMsINC Database Search


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MMsINC code: MMs02891053

Type: Neutral
Formula: C₁₉H₁₈FN₃O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C19H18FN3O/c20-15-6-2-4-8-18(15)22-9-11-23(12-10-22)19(24)17-13-14-5-1-3-7-16(14)21-17/h1-8,13,21H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.263 kcal/mol

Physical Properties
Molecular Weight: 323.371 g/mol	logS: -4.03341	SlogP: 3.2694	Reactive groups: 0

Topological Properties
Globularity: 0.0808514	Sterimol/B1: 3.22334	Sterimol/B2: 3.60419	Sterimol/B3: 4.51312
Sterimol/B4: 5.91598	Sterimol/L: 17.2201

Surface and Volume Properties
Accessible surface: 565.952	Positive charged surface: 332.273	Negative charged surface: 227.729	Volume: 305.375
Hydrophobic surface: 506.578	Hydrophilic surface: 59.374

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