MMsINC Database Search


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MMsINC code: MMs00979305

Type: Tautomer
Formula: C₂₅H₂₇FN₂

SMILES:

Fc1ccccc1CN1CCN(Cc2ccccc2C)C1c1ccccc1C

InChI:

InChI=1/C25H27FN2/c1-19-9-3-5-11-21(19)17-27-15-16-28(18-22-12-6-8-14-24(22)26)25(27)23-13-7-4-10-20(23)2/h3-14,25H,15-18H2,1-2H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.584 kcal/mol

Physical Properties
Molecular Weight: 374.503 g/mol	logS: -5.96241	SlogP: 6.08744	Reactive groups: 0

Topological Properties
Globularity: 0.143606	Sterimol/B1: 3.21684	Sterimol/B2: 5.1885	Sterimol/B3: 5.33542
Sterimol/B4: 6.36028	Sterimol/L: 16.4149

Surface and Volume Properties
Accessible surface: 618.582	Positive charged surface: 374.998	Negative charged surface: 243.584	Volume: 387.25
Hydrophobic surface: 607.785	Hydrophilic surface: 10.797

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

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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Parent related molecule:

MMs00979304
CHEMDIV-ZINC05021875