MMsINC Database Search


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MMsINC code: MMs00831500

Type: Ionized
Formula: C₁₉H₂₂FN₂O+

SMILES:

Fc1ccc(cc1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H21FN2O/c20-17-8-6-16(7-9-17)19(23)21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8771 kcal/mol

Physical Properties
Molecular Weight: 313.396 g/mol	logS: -4.01977	SlogP: 2.0694	Reactive groups: 0

Topological Properties
Globularity: 0.0724551	Sterimol/B1: 2.40882	Sterimol/B2: 3.28924	Sterimol/B3: 4.83777
Sterimol/B4: 6.12949	Sterimol/L: 18.0821

Surface and Volume Properties
Accessible surface: 581.072	Positive charged surface: 367.691	Negative charged surface: 213.381	Volume: 317.125
Hydrophobic surface: 522.787	Hydrophilic surface: 58.285

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

search links for this molecule:

Parent related molecule:

MMs00831499
CHEMDIV-ZINC00084471