MMsINC Database Search


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MMsINC code: MMs02143667

Type: Neutral
Formula: C₁₉H₁₇FN₂

SMILES:

Fc1ccc(N2CCc3c2c2cc(ccc2nc3C)C)cc1

InChI:

InChI=1/C19H17FN2/c1-12-3-8-18-17(11-12)19-16(13(2)21-18)9-10-22(19)15-6-4-14(20)5-7-15/h3-8,11H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0102 kcal/mol

Physical Properties
Molecular Weight: 292.357 g/mol	logS: -4.99085	SlogP: 4.68491	Reactive groups: 0

Topological Properties
Globularity: 0.100224	Sterimol/B1: 3.15671	Sterimol/B2: 3.62287	Sterimol/B3: 3.62386
Sterimol/B4: 7.79852	Sterimol/L: 13.509

Surface and Volume Properties
Accessible surface: 518.969	Positive charged surface: 319.844	Negative charged surface: 193.43	Volume: 289.125
Hydrophobic surface: 492.559	Hydrophilic surface: 26.41

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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Ions/Tautomers related molecules: no related molecules available.