MMsINC Database Search


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MMsINC code: MMs02035555

Type: Ionized
Formula: C₁₅H₂₄BrN₂O₃+

SMILES:

Brc1ccc(OCC(O)CN2CC[NH+](CC2)CCO)cc1

InChI:

InChI=1/C15H23BrN2O3/c16-13-1-3-15(4-2-13)21-12-14(20)11-18-7-5-17(6-8-18)9-10-19/h1-4,14,19-20H,5-12H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3763 kcal/mol

Physical Properties
Molecular Weight: 360.272 g/mol	logS: -2.0408	SlogP: -0.6184	Reactive groups: 0

Topological Properties
Globularity: 0.034704	Sterimol/B1: 2.50502	Sterimol/B2: 3.43408	Sterimol/B3: 3.53104
Sterimol/B4: 5.11688	Sterimol/L: 20.4937

Surface and Volume Properties
Accessible surface: 600.185	Positive charged surface: 407.088	Negative charged surface: 193.097	Volume: 316.125
Hydrophobic surface: 496.699	Hydrophilic surface: 103.486

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02035554
IFLAB-ZINC04279534