MMsINC Database Search


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MMsINC code: MMs00756150

Type: Ionized
Formula: C₁₈H₂₂FN₂O₂+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1cc(OC)c(O)cc1

InChI:

InChI=1/C18H21FN2O2/c1-23-18-12-14(6-7-17(18)22)13-20-8-10-21(11-9-20)16-5-3-2-4-15(16)19/h2-7,12,22H,8-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.748 kcal/mol

Physical Properties
Molecular Weight: 317.384 g/mol	logS: -3.08594	SlogP: 1.7114	Reactive groups: 0

Topological Properties
Globularity: 0.06614	Sterimol/B1: 2.0019	Sterimol/B2: 2.41681	Sterimol/B3: 4.61612
Sterimol/B4: 7.09697	Sterimol/L: 16.9677

Surface and Volume Properties
Accessible surface: 569.372	Positive charged surface: 414.909	Negative charged surface: 154.463	Volume: 313.875
Hydrophobic surface: 493.243	Hydrophilic surface: 76.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00756149
CHEMBRIDGE-ZINC03879280