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MMsINC code: MMs01684016

Type: Ionized
Formula: C₁₈H₂₂FN₂O₂+

SMILES:

Fc1ccc(cc1)C([NH2+]CC(=O)NCc1ccc(OC)cc1)C

InChI:

InChI=1/C18H21FN2O2/c1-13(15-5-7-16(19)8-6-15)20-12-18(22)21-11-14-3-9-17(23-2)10-4-14/h3-10,13,20H,11-12H2,1-2H3,(H,21,22)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2586 kcal/mol

Physical Properties
Molecular Weight: 317.384 g/mol	logS: -3.71403	SlogP: 2.137	Reactive groups: 0

Topological Properties
Globularity: 0.0459961	Sterimol/B1: 2.02498	Sterimol/B2: 2.36028	Sterimol/B3: 4.58693
Sterimol/B4: 5.99255	Sterimol/L: 20.6501

Surface and Volume Properties
Accessible surface: 626.783	Positive charged surface: 408.712	Negative charged surface: 218.071	Volume: 319.875
Hydrophobic surface: 525.358	Hydrophilic surface: 101.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01684015
ENAMINE-ZINC06602801