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MMsINC code: MMs03063458

Type: Ionized
Formula: C₁₈H₁₇BrFN₂O+

SMILES:

Brc1cc(C2[NH2+]CCc3c2[nH]c2c3cc(F)cc2)c(OC)cc1

InChI:

InChI=1/C18H16BrFN2O/c1-23-16-5-2-10(19)8-14(16)17-18-12(6-7-21-17)13-9-11(20)3-4-15(13)22-18/h2-5,8-9,17,21-22H,6-7H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3648 kcal/mol

Physical Properties
Molecular Weight: 376.249 g/mol	logS: -4.93133	SlogP: 3.38247	Reactive groups: 0

Topological Properties
Globularity: 0.150898	Sterimol/B1: 2.27499	Sterimol/B2: 4.80342	Sterimol/B3: 5.88653
Sterimol/B4: 7.30909	Sterimol/L: 14.8401

Surface and Volume Properties
Accessible surface: 571.581	Positive charged surface: 340.379	Negative charged surface: 226.02	Volume: 315.875
Hydrophobic surface: 516.507	Hydrophilic surface: 55.074

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:

MMs03063457
PUBCHEM-ZINC03735291