MMsINC Database Search


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MMsINC code: MMs00915622

Type: Ionized
Formula: C₁₆H₂₁BrN₃O₂+

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C16H20BrN3O2/c1-18-6-8-19(9-7-18)16(22)12-10-15(21)20(11-12)14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3138 kcal/mol

Physical Properties
Molecular Weight: 367.267 g/mol	logS: -2.44753	SlogP: 0.1589	Reactive groups: 0

Topological Properties
Globularity: 0.0603692	Sterimol/B1: 2.16987	Sterimol/B2: 3.84135	Sterimol/B3: 4.74237
Sterimol/B4: 4.93527	Sterimol/L: 18.8477

Surface and Volume Properties
Accessible surface: 573.909	Positive charged surface: 365.409	Negative charged surface: 208.5	Volume: 319.125
Hydrophobic surface: 462.342	Hydrophilic surface: 111.567

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00915621
CHEMDIV-ZINC03660139