MMsINC Database Search


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MMsINC code: MMs00782394

Type: Tautomer
Formula: C₂₃H₃₃FN₃+3

SMILES:

Fc1ccc(cc1)C[NH+]1CCC([NH+]2CC[NH+](CC2)Cc2ccccc2)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.407 kcal/mol

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

Topological Properties
Globularity: 0.0551314	Sterimol/B1: 3.31791	Sterimol/B2: 3.44737	Sterimol/B3: 4.61114
Sterimol/B4: 5.50372	Sterimol/L: 20.8202

Surface and Volume Properties
Accessible surface: 682.342	Positive charged surface: 495.117	Negative charged surface: 187.225	Volume: 395.125
Hydrophobic surface: 625.612	Hydrophilic surface: 56.73

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:

MMs00782393
CHEMBRIDGE-ZINC04744416