MMsINC Database Search


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MMsINC code: MMs01389440

Type: Ionized
Formula: C₁₉H₂₄FN₂O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1cc(C)c(cc1O)C

InChI:

InChI=1/C19H23FN2O/c1-14-11-16(19(23)12-15(14)2)13-21-7-9-22(10-8-21)18-6-4-3-5-17(18)20/h3-6,11-12,23H,7-10,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0373 kcal/mol

Physical Properties
Molecular Weight: 315.412 g/mol	logS: -3.9834	SlogP: 2.31964	Reactive groups: 0

Topological Properties
Globularity: 0.0828444	Sterimol/B1: 2.19051	Sterimol/B2: 2.89394	Sterimol/B3: 4.89405
Sterimol/B4: 5.56254	Sterimol/L: 17.7115

Surface and Volume Properties
Accessible surface: 573.668	Positive charged surface: 398.969	Negative charged surface: 174.699	Volume: 321
Hydrophobic surface: 517.388	Hydrophilic surface: 56.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs01389439
ENAMINE-ZINC03350778