MMsINC Database Search


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MMsINC code: MMs01935964

Type: Neutral
Formula: C₁₇H₁₉FN₂O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C17H19FN2O/c18-14-6-7-15-13(10-14)11-16(20-15)17(21)19-9-8-12-4-2-1-3-5-12/h4,6-7,10-11,20H,1-3,5,8-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9313 kcal/mol

Physical Properties
Molecular Weight: 286.35 g/mol	logS: -4.23616	SlogP: 3.9273	Reactive groups: 0

Topological Properties
Globularity: 0.0356244	Sterimol/B1: 2.8892	Sterimol/B2: 3.248	Sterimol/B3: 3.60939
Sterimol/B4: 5.25847	Sterimol/L: 18.7119

Surface and Volume Properties
Accessible surface: 544.252	Positive charged surface: 337.232	Negative charged surface: 201.209	Volume: 282.375
Hydrophobic surface: 463.802	Hydrophilic surface: 80.45

Pharmacophoric Properties
Hydrogen bond donors: 2	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.