MMsINC Database Search


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MMsINC code: MMs00830695

Type: Neutral
Formula: C₁₈H₁₇FN₂

SMILES:

Fc1ccc(Nc2cc(nc3c2cc(cc3C)C)C)cc1

InChI:

InChI=1/C18H17FN2/c1-11-8-12(2)18-16(9-11)17(10-13(3)20-18)21-15-6-4-14(19)5-7-15/h4-10H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2328 kcal/mol

Physical Properties
Molecular Weight: 280.346 g/mol	logS: -4.8365	SlogP: 5.04276	Reactive groups: 0

Topological Properties
Globularity: 0.0397806	Sterimol/B1: 2.13742	Sterimol/B2: 2.90478	Sterimol/B3: 3.09808
Sterimol/B4: 8.95094	Sterimol/L: 14.8108

Surface and Volume Properties
Accessible surface: 529.529	Positive charged surface: 309.157	Negative charged surface: 215.197	Volume: 279.625
Hydrophobic surface: 508.463	Hydrophilic surface: 21.066

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.