MMsINC Database Search


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MMsINC code: MMs02703640

Type: Neutral
Formula: C₁₈H₁₉FN₂

SMILES:

Fc1ccccc1Cn1c2c(nc1C(C)(C)C)cccc2

InChI:

InChI=1/C18H19FN2/c1-18(2,3)17-20-15-10-6-7-11-16(15)21(17)12-13-8-4-5-9-14(13)19/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.556 kcal/mol

Physical Properties
Molecular Weight: 282.362 g/mol	logS: -4.35907	SlogP: 4.7876	Reactive groups: 0

Topological Properties
Globularity: 0.191265	Sterimol/B1: 2.11574	Sterimol/B2: 2.50698	Sterimol/B3: 4.55164
Sterimol/B4: 9.33354	Sterimol/L: 12.5604

Surface and Volume Properties
Accessible surface: 490.952	Positive charged surface: 299.552	Negative charged surface: 191.4	Volume: 281.875
Hydrophobic surface: 422.474	Hydrophilic surface: 68.478

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.