MMsINC Database Search


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MMsINC code: MMs00440604

Type: Tautomer
Formula: C₂₁H₂₄FN

SMILES:

Fc1ccccc1CN1C2CC(CC1CC2)c1ccc(cc1)C

InChI:

InChI=1/C21H24FN/c1-15-6-8-16(9-7-15)18-12-19-10-11-20(13-18)23(19)14-17-4-2-3-5-21(17)22/h2-9,18-20H,10-14H2,1H3/t18-,19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7762 kcal/mol

Physical Properties
Molecular Weight: 309.428 g/mol	logS: -4.83392	SlogP: 5.31112	Reactive groups: 0

Topological Properties
Globularity: 0.0949818	Sterimol/B1: 3.27119	Sterimol/B2: 3.58092	Sterimol/B3: 4.04956
Sterimol/B4: 6.63277	Sterimol/L: 16.0959

Surface and Volume Properties
Accessible surface: 568.331	Positive charged surface: 353.216	Negative charged surface: 215.115	Volume: 320
Hydrophobic surface: 563.769	Hydrophilic surface: 4.562

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00440603
ASINEX-ZINC05059307