MMsINC Database Search


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MMsINC code: MMs03064130

Type: Ionized
Formula: C₁₈H₁₈FN₂O+

SMILES:

Fc1cc(C2[NH2+]CCc3c2[nH]c2c3cccc2)c(OC)cc1

InChI:

InChI=1/C18H17FN2O/c1-22-16-7-6-11(19)10-14(16)17-18-13(8-9-20-17)12-4-2-3-5-15(12)21-18/h2-7,10,17,20-21H,8-9H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5171 kcal/mol

Physical Properties
Molecular Weight: 297.353 g/mol	logS: -3.84094	SlogP: 2.61997	Reactive groups: 0

Topological Properties
Globularity: 0.122256	Sterimol/B1: 2.19226	Sterimol/B2: 4.54935	Sterimol/B3: 5.40271
Sterimol/B4: 5.69295	Sterimol/L: 14.7022

Surface and Volume Properties
Accessible surface: 530.478	Positive charged surface: 366.852	Negative charged surface: 158.114	Volume: 290.25
Hydrophobic surface: 479.596	Hydrophilic surface: 50.882

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

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Parent related molecule:

MMs03064129
PUBCHEM-ZINC03736696