MMsINC Database Search


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MMsINC code: MMs01941540

Type: Neutral
Formula: C₁₉H₁₇F₂N₃O

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)c2[nH]c3c(c2)cc(F)cc3)cc1

InChI:

InChI=1/C19H17F2N3O/c20-14-1-4-16(5-2-14)23-7-9-24(10-8-23)19(25)18-12-13-11-15(21)3-6-17(13)22-18/h1-6,11-12,22H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.684 kcal/mol

Physical Properties
Molecular Weight: 341.361 g/mol	logS: -4.32839	SlogP: 3.4085	Reactive groups: 0

Topological Properties
Globularity: 0.0642099	Sterimol/B1: 3.08513	Sterimol/B2: 3.18867	Sterimol/B3: 3.95631
Sterimol/B4: 6.62244	Sterimol/L: 17.4246

Surface and Volume Properties
Accessible surface: 565.103	Positive charged surface: 311.569	Negative charged surface: 248.358	Volume: 306.25
Hydrophobic surface: 503.852	Hydrophilic surface: 61.251

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.