MMsINC Database Search


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MMsINC code: MMs00853501

Type: Neutral
Formula: C₁₈H₁₅FN₂

SMILES:

Fc1ccccc1Nc1c2CCCc2nc2c1cccc2

InChI:

InChI=1/C18H15FN2/c19-14-8-2-4-10-17(14)21-18-12-6-1-3-9-15(12)20-16-11-5-7-13(16)18/h1-4,6,8-10H,5,7,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3123 kcal/mol

Physical Properties
Molecular Weight: 278.33 g/mol	logS: -4.46231	SlogP: 4.60614	Reactive groups: 0

Topological Properties
Globularity: 0.168474	Sterimol/B1: 2.80364	Sterimol/B2: 3.181	Sterimol/B3: 4.78412
Sterimol/B4: 9.11592	Sterimol/L: 12.5509

Surface and Volume Properties
Accessible surface: 496.505	Positive charged surface: 297.156	Negative charged surface: 196.162	Volume: 269.875
Hydrophobic surface: 464.321	Hydrophilic surface: 32.184

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.