MMsINC Database Search


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MMsINC code: MMs00779069

Type: Neutral
Formula: C₁₉H₁₈BrFN₂O₂

SMILES:

Brc1ccc(NC(=O)C2CCN(CC2)C(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C19H18BrFN2O2/c20-15-3-7-17(8-4-15)22-18(24)13-9-11-23(12-10-13)19(25)14-1-5-16(21)6-2-14/h1-8,13H,9-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2994 kcal/mol

Physical Properties
Molecular Weight: 405.267 g/mol	logS: -5.11568	SlogP: 4.0791	Reactive groups: 0

Topological Properties
Globularity: 0.0553131	Sterimol/B1: 2.3794	Sterimol/B2: 4.58039	Sterimol/B3: 4.85932
Sterimol/B4: 4.8889	Sterimol/L: 18.801

Surface and Volume Properties
Accessible surface: 613.485	Positive charged surface: 311.114	Negative charged surface: 302.371	Volume: 336.5
Hydrophobic surface: 548.182	Hydrophilic surface: 65.303

Pharmacophoric Properties
Hydrogen bond donors: 1	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.