MMsINC Database Search


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MMsINC code: MMs00332361

Type: Ionized
Formula: C₁₂H₁₈BrN₂O₂+

SMILES:

Brc1ccc(NC(=O)C([NH2+]CCOC)C)cc1

InChI:

InChI=1/C12H17BrN2O2/c1-9(14-7-8-17-2)12(16)15-11-5-3-10(13)4-6-11/h3-6,9,14H,7-8H2,1-2H3,(H,15,16)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9481 kcal/mol

Physical Properties
Molecular Weight: 302.192 g/mol	logS: -2.88976	SlogP: 0.9859	Reactive groups: 0

Topological Properties
Globularity: 0.0505582	Sterimol/B1: 2.19972	Sterimol/B2: 2.59438	Sterimol/B3: 4.67385
Sterimol/B4: 6.17917	Sterimol/L: 17.4927

Surface and Volume Properties
Accessible surface: 525.604	Positive charged surface: 333.227	Negative charged surface: 192.377	Volume: 264
Hydrophobic surface: 449.204	Hydrophilic surface: 76.4

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

MMs00332360
ASINEX-ZINC04388765