MMsINC Database Search


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MMsINC code: MMs00421341

Type: Tautomer
Formula: C₂₅H₂₇FN₂

SMILES:

Fc1ccccc1CNC1CCN(CC1c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C25H27FN2/c26-24-14-8-7-13-22(24)17-27-25-15-16-28(18-20-9-3-1-4-10-20)19-23(25)21-11-5-2-6-12-21/h1-14,23,25,27H,15-19H2/t23-,25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6277 kcal/mol

Physical Properties
Molecular Weight: 374.503 g/mol	logS: -5.14069	SlogP: 5.5064	Reactive groups: 0

Topological Properties
Globularity: 0.111742	Sterimol/B1: 3.84726	Sterimol/B2: 3.86926	Sterimol/B3: 5.888
Sterimol/B4: 7.4491	Sterimol/L: 16.2709

Surface and Volume Properties
Accessible surface: 660.977	Positive charged surface: 407.309	Negative charged surface: 253.668	Volume: 384.75
Hydrophobic surface: 648.699	Hydrophilic surface: 12.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00421340
ASINEX-ZINC04981610