MMsINC Database Search


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MMsINC code: MMs00818248

Type: Tautomer
Formula: C₁₉H₂₃FN₂

SMILES:

Fc1ccccc1CN1CCN(CC1)c1cc(ccc1C)C

InChI:

InChI=1/C19H23FN2/c1-15-7-8-16(2)19(13-15)22-11-9-21(10-12-22)14-17-5-3-4-6-18(17)20/h3-8,13H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.378 kcal/mol

Physical Properties
Molecular Weight: 298.405 g/mol	logS: -4.05629	SlogP: 4.03114	Reactive groups: 0

Topological Properties
Globularity: 0.104365	Sterimol/B1: 2.06049	Sterimol/B2: 3.90454	Sterimol/B3: 4.27733
Sterimol/B4: 7.70421	Sterimol/L: 15.4738

Surface and Volume Properties
Accessible surface: 560.234	Positive charged surface: 374.756	Negative charged surface: 185.478	Volume: 309.375
Hydrophobic surface: 544.91	Hydrophilic surface: 15.324

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00818247
CHEMBRIDGE-ZINC04980926