MMsINC Database Search


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MMsINC code: MMs00968007

Type: Neutral
Formula: C₁₉H₁₇FN₂

SMILES:

Fc1ccc(Nc2c3CCCCc3nc3c2cccc3)cc1

InChI:

InChI=1/C19H17FN2/c20-13-9-11-14(12-10-13)21-19-15-5-1-3-7-17(15)22-18-8-4-2-6-16(18)19/h1,3,5,7,9-12H,2,4,6,8H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0204 kcal/mol

Physical Properties
Molecular Weight: 292.357 g/mol	logS: -4.97753	SlogP: 4.99624	Reactive groups: 0

Topological Properties
Globularity: 0.176712	Sterimol/B1: 3.00499	Sterimol/B2: 3.18098	Sterimol/B3: 4.68571
Sterimol/B4: 9.14567	Sterimol/L: 12.5419

Surface and Volume Properties
Accessible surface: 513.844	Positive charged surface: 313.046	Negative charged surface: 198.28	Volume: 286.375
Hydrophobic surface: 483.616	Hydrophilic surface: 30.228

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.