MMsINC Database Search


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MMsINC code: MMs00681198

Type: Tautomer
Formula: C₂₃H₃₃FN₃+3

SMILES:

Fc1ccccc1C[NH+]1CC[NH+](CC1)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H30FN3/c24-23-9-5-4-8-21(23)19-26-14-16-27(17-15-26)22-10-12-25(13-11-22)18-20-6-2-1-3-7-20/h1-9,22H,10-19H2/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.097 kcal/mol

Physical Properties
Molecular Weight: 370.536 g/mol	logS: -3.74304	SlogP: -0.1106	Reactive groups: 0

Topological Properties
Globularity: 0.0817007	Sterimol/B1: 2.44729	Sterimol/B2: 3.3065	Sterimol/B3: 4.51827
Sterimol/B4: 7.39919	Sterimol/L: 17.9142

Surface and Volume Properties
Accessible surface: 669.23	Positive charged surface: 487.685	Negative charged surface: 181.545	Volume: 395.375
Hydrophobic surface: 612.973	Hydrophilic surface: 56.257

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs00681197
CHEMBRIDGE-ZINC01178316