MMsINC Database Search


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MMsINC code: MMs02247832

Type: Ionized
Formula: C₁₉H₁₉BrNO+

SMILES:

Brc1c2c(c3cc(ccc3c1)C(=O)C([NH+](C)C)C)cccc2

InChI:

InChI=1/C19H18BrNO/c1-12(21(2)3)19(22)14-9-8-13-11-18(20)16-7-5-4-6-15(16)17(13)10-14/h4-12H,1-3H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9743 kcal/mol

Physical Properties
Molecular Weight: 357.271 g/mol	logS: -6.73665	SlogP: 3.4712	Reactive groups: 0

Topological Properties
Globularity: 0.0520869	Sterimol/B1: 2.22275	Sterimol/B2: 4.08959	Sterimol/B3: 5.33457
Sterimol/B4: 5.91871	Sterimol/L: 15.9474

Surface and Volume Properties
Accessible surface: 570.215	Positive charged surface: 309.568	Negative charged surface: 238.657	Volume: 323.125
Hydrophobic surface: 484.578	Hydrophilic surface: 85.637

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02247831
NCID-ZINC01593471