MMsINC Database Search


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MMsINC code: MMs01161613

Type: Neutral
Formula: C₁₉H₂₆FN₂+

SMILES:

Fc1ccc(cc1)Cn1cccc1C[NH+](CC(C)C)CC=C

InChI:

InChI=1/C19H25FN2/c1-4-11-21(13-16(2)3)15-19-6-5-12-22(19)14-17-7-9-18(20)10-8-17/h4-10,12,16H,1,11,13-15H2,2-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4133 kcal/mol

Physical Properties
Molecular Weight: 301.429 g/mol	logS: -3.01195	SlogP: 3.4352	Reactive groups: 0

Topological Properties
Globularity: 0.15984	Sterimol/B1: 2.39909	Sterimol/B2: 4.56753	Sterimol/B3: 5.16022
Sterimol/B4: 6.09504	Sterimol/L: 13.7201

Surface and Volume Properties
Accessible surface: 574.129	Positive charged surface: 364.742	Negative charged surface: 209.387	Volume: 329.25
Hydrophobic surface: 472.161	Hydrophilic surface: 101.968

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01161614
COMGENEX-ZINC04795796