MMsINC Database Search


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MMsINC code: MMs01139992

Type: Neutral
Formula: C₂₄H₃₀FN₂+

SMILES:

Fc1ccc(cc1)Cn1cccc1C[NH+](Cc1ccccc1)CCC(C)C

InChI:

InChI=1/C24H29FN2/c1-20(2)14-16-26(17-21-7-4-3-5-8-21)19-24-9-6-15-27(24)18-22-10-12-23(25)13-11-22/h3-13,15,20H,14,16-19H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.967 kcal/mol

Physical Properties
Molecular Weight: 365.516 g/mol	logS: -5.11229	SlogP: 5.1059	Reactive groups: 0

Topological Properties
Globularity: 0.194689	Sterimol/B1: 3.41422	Sterimol/B2: 4.04089	Sterimol/B3: 5.38474
Sterimol/B4: 8.68137	Sterimol/L: 14.943

Surface and Volume Properties
Accessible surface: 675.583	Positive charged surface: 427.297	Negative charged surface: 248.286	Volume: 400.875
Hydrophobic surface: 614.514	Hydrophilic surface: 61.069

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

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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Ions/Tautomers related molecules

MMs01139993
COMGENEX-ZINC04456889