MMsINC Database Search


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MMsINC code: MMs03875798

Type: Ionized
Formula: C₁₇H₁₉BrNO+

SMILES:

Brc1cc(C[NH2+]CC=C)c(OCc2ccccc2)cc1

InChI:

InChI=1/C17H18BrNO/c1-2-10-19-12-15-11-16(18)8-9-17(15)20-13-14-6-4-3-5-7-14/h2-9,11,19H,1,10,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8221 kcal/mol

Physical Properties
Molecular Weight: 333.249 g/mol	logS: -4.50589	SlogP: 3.8103	Reactive groups: 0

Topological Properties
Globularity: 0.123701	Sterimol/B1: 2.42296	Sterimol/B2: 2.67589	Sterimol/B3: 4.73302
Sterimol/B4: 7.82895	Sterimol/L: 15.4407

Surface and Volume Properties
Accessible surface: 548.865	Positive charged surface: 305.001	Negative charged surface: 243.863	Volume: 306.5
Hydrophobic surface: 474.874	Hydrophilic surface: 73.991

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03875797
PUBCHEM-ZINC06855856